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


COMGENEX-ZINC04454656

 MMsINC code: MMs01139484
Type: Neutral
Formula: C27H35N3O
SMILES:   O=C(Nc1ccc(cc1)CC)N(Cc1n(ccc1)Cc1ccccc1C)CCCCC
InChI:   InChI=1/C27H35N3O/c1-4-6-9-18-30(27(31)28-25-16-14-23(5-2)15-17-25)21-26-13-10-19-29(26)20-24-12-8-7-11-22(24)3/h7-8,10-17,19H,4-6,9,18,20-21H2,1-3H3,(H,28,31)

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)=72.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -6.37063  SlogP: 7.16429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102535  Sterimol/B1: 2.43971  Sterimol/B2: 4.65961  Sterimol/B3: 5.00862
  Sterimol/B4: 12.508  Sterimol/L: 20.1212 
 
 Surface and Volume Properties
  Accessible surface: 779.917  Positive charged surface: 512.338  Negative charged surface: 267.578  Volume: 451.25
  Hydrophobic surface: 693.708  Hydrophilic surface: 86.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.