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CHEMBRIDGE-ZINC04807646

 MMsINC code: MMs00787713
Type: Neutral
Formula: C22H29N3O2
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)NC23CC4CC(C2)CC(C3)C4)cc1
InChI:   InChI=1/C22H29N3O2/c1-27-18-2-3-20-19(9-18)17(13-24-20)4-5-23-21(26)25-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,13-16,24H,4-8,10-12H2,1H3,(H2,23,25,26)/t14-,15+,16-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -4.60046  SlogP: 3.98697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0564254  Sterimol/B1: 2.49694  Sterimol/B2: 3.59371  Sterimol/B3: 4.29198
  Sterimol/B4: 8.77341  Sterimol/L: 17.9937 
 
 Surface and Volume Properties
  Accessible surface: 655.199  Positive charged surface: 503.824  Negative charged surface: 146.274  Volume: 365.125
  Hydrophobic surface: 544.947  Hydrophilic surface: 110.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.