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


PUBCHEM-ZINC02402474

 MMsINC code: MMs02887255
Type: Neutral
Formula: C25H35N3O3
SMILES:   O(C(=O)c1n(c2c(cc(cc2)C)c1NC(=O)CN1CC2(CC(CC1C2)(C)C)C)C)CC
InChI:   InChI=1/C25H35N3O3/c1-7-31-23(30)22-21(18-10-16(2)8-9-19(18)27(22)6)26-20(29)13-28-15-25(5)12-17(28)11-24(3,4)14-25/h8-10,17H,7,11-15H2,1-6H3,(H,26,29)/t17-,25-/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)=136.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.573 g/mol  logS: -5.41785  SlogP: 4.86172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679201  Sterimol/B1: 2.57354  Sterimol/B2: 4.01634  Sterimol/B3: 4.36342
  Sterimol/B4: 11.9315  Sterimol/L: 16.5528 
 
 Surface and Volume Properties
  Accessible surface: 735.073  Positive charged surface: 534.708  Negative charged surface: 194.984  Volume: 430.625
  Hydrophobic surface: 603.06  Hydrophilic surface: 132.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02887256
PUBCHEM-ZINC02402474