logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NIH-ZINC04077974

 MMsINC code: MMs02530360
Type: Neutral
Formula: C27H27N5O3
SMILES:   O1c2c(C3NC(=O)N(C1(C3)C)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1)cc
cc2
InChI:   InChI=1/C27H27N5O3/c1-27-18-22(21-6-2-3-7-23(21)35-27)29-26(34)32(27)20-11-9-19(10-12-20)25(33)31-16-14-30(15-17-31)24-8-4-5-13-28-24/h2-13,22H,14-18H2,1H3,(H,29,34)/t22-,27-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=174.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.545 g/mol  logS: -4.98695  SlogP: 3.9091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803707  Sterimol/B1: 2.18001  Sterimol/B2: 3.86224  Sterimol/B3: 6.24917
  Sterimol/B4: 7.22774  Sterimol/L: 20.3987 
 
 Surface and Volume Properties
  Accessible surface: 729.931  Positive charged surface: 492.047  Negative charged surface: 237.884  Volume: 439.25
  Hydrophobic surface: 596.934  Hydrophilic surface: 132.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.