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CHEMDIV-ZINC00104226

 MMsINC code: MMs00832865
Type: Neutral
Formula: C18H21N3O2
SMILES:   O1CCN(CC1)CC(=O)Nc1c2CCCc2nc2c1cccc2
InChI:   InChI=1/C18H21N3O2/c22-17(12-21-8-10-23-11-9-21)20-18-13-4-1-2-6-15(13)19-16-7-3-5-14(16)18/h1-2,4,6H,3,5,7-12H2,(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -2.93847  SlogP: 1.99414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895484  Sterimol/B1: 2.47051  Sterimol/B2: 2.9431  Sterimol/B3: 4.38385
  Sterimol/B4: 9.42918  Sterimol/L: 14.5103 
 
 Surface and Volume Properties
  Accessible surface: 558.27  Positive charged surface: 417.259  Negative charged surface: 137.129  Volume: 304.25
  Hydrophobic surface: 493.467  Hydrophilic surface: 64.803
 
 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


MMs00832866
CHEMDIV-ZINC00104226