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CHEMDIV-ZINC06805852

 MMsINC code: MMs01033113
Type: Neutral
Formula: C19H23N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NC2CCCCC2)-c2cc(ccc12)C
InChI:   InChI=1/C19H23N3O2/c1-13-7-8-17-16(9-13)19-14(12-24-17)10-20-22(19)11-18(23)21-15-5-3-2-4-6-15/h7-10,15H,2-6,11-12H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -4.40052  SlogP: 3.73262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089573  Sterimol/B1: 2.40083  Sterimol/B2: 2.83184  Sterimol/B3: 4.62108
  Sterimol/B4: 9.11141  Sterimol/L: 14.97 
 
 Surface and Volume Properties
  Accessible surface: 566.673  Positive charged surface: 414.82  Negative charged surface: 151.853  Volume: 323
  Hydrophobic surface: 484.07  Hydrophilic surface: 82.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.