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ENAMINE-ZINC02721332

 MMsINC code: MMs01286310
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CC(=O)NC(C)c1nc2c(n1Cc1ccccc1C)cccc2)c1ccccc1
InChI:   InChI=1/C25H25N3O2/c1-18-10-6-7-11-20(18)16-28-23-15-9-8-14-22(23)27-25(28)19(2)26-24(29)17-30-21-12-4-3-5-13-21/h3-15,19H,16-17H2,1-2H3,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.09029  SlogP: 5.01112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140978  Sterimol/B1: 2.77611  Sterimol/B2: 3.90776  Sterimol/B3: 5.99969
  Sterimol/B4: 9.85306  Sterimol/L: 18.2375 
 
 Surface and Volume Properties
  Accessible surface: 709.879  Positive charged surface: 418.871  Negative charged surface: 291.008  Volume: 402.5
  Hydrophobic surface: 624.1  Hydrophilic surface: 85.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.