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COMGENEX-ZINC06839136

 MMsINC code: MMs01216972
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=C(Nc1cc(ccc1)C)CNC(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H27N3O2/c1-13-3-2-4-17(5-13)22-18(24)12-21-19(25)23-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H,22,24)(H2,21,23,25)/t14-,15+,16-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -4.90116  SlogP: 3.20152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0372405  Sterimol/B1: 2.70079  Sterimol/B2: 3.40657  Sterimol/B3: 4.48954
  Sterimol/B4: 5.52746  Sterimol/L: 19.3887 
 
 Surface and Volume Properties
  Accessible surface: 607.991  Positive charged surface: 445.702  Negative charged surface: 162.289  Volume: 337.625
  Hydrophobic surface: 508.052  Hydrophilic surface: 99.939
 
 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.