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CHEMDIV-ZINC03904168

 MMsINC code: MMs00918659
Type: Neutral
Formula: C19H23N3O2
SMILES:   O1CCN(CC1)CC(=O)Nc1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C19H23N3O2/c23-18(13-22-9-11-24-12-10-22)21-19-14-5-1-3-7-16(14)20-17-8-4-2-6-15(17)19/h1,3,5,7H,2,4,6,8-13H2,(H,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -3.45369  SlogP: 2.38424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925709  Sterimol/B1: 2.65851  Sterimol/B2: 3.00874  Sterimol/B3: 4.38641
  Sterimol/B4: 9.65239  Sterimol/L: 14.654 
 
 Surface and Volume Properties
  Accessible surface: 572.147  Positive charged surface: 431.843  Negative charged surface: 136.419  Volume: 318.125
  Hydrophobic surface: 510.227  Hydrophilic surface: 61.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00918660
CHEMDIV-ZINC03904168