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OTAVA-ZINC05610199

 MMsINC code: MMs02604757
Type: Neutral
Formula: C17H23N3O2
SMILES:   OC(=O)c1cc2c(nc(cc2NCCN(CC)CC)C)cc1
InChI:   InChI=1/C17H23N3O2/c1-4-20(5-2)9-8-18-16-10-12(3)19-15-7-6-13(17(21)22)11-14(15)16/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.60498  SlogP: 2.99512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056503  Sterimol/B1: 2.56576  Sterimol/B2: 4.86198  Sterimol/B3: 5.25188
  Sterimol/B4: 6.85431  Sterimol/L: 15.2765 
 
 Surface and Volume Properties
  Accessible surface: 591.364  Positive charged surface: 400.87  Negative charged surface: 184.769  Volume: 306.25
  Hydrophobic surface: 419.069  Hydrophilic surface: 172.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.