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CHEMBRIDGE-ZINC04953155

 MMsINC code: MMs00814250
Type: Neutral
Formula: C19H25NO2
SMILES:   Oc1ccc(cc1)CCNC(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H25NO2/c21-17-3-1-13(2-4-17)5-6-20-18(22)19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,21H,5-12H2,(H,20,22)/t14-,15+,16-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.6284  SlogP: 3.26727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694877  Sterimol/B1: 2.42691  Sterimol/B2: 3.78789  Sterimol/B3: 4.04387
  Sterimol/B4: 4.82358  Sterimol/L: 17.2418 
 
 Surface and Volume Properties
  Accessible surface: 550.367  Positive charged surface: 396.824  Negative charged surface: 153.543  Volume: 303
  Hydrophobic surface: 470.102  Hydrophilic surface: 80.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.