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CHEMDIV-ZINC04757906

 MMsINC code: MMs00947516
Type: Neutral
Formula: C15H17N3O
SMILES:   o1cccc1CNc1cc2ncn(c2cc1)CCC
InChI:   InChI=1/C15H17N3O/c1-2-7-18-11-17-14-9-12(5-6-15(14)18)16-10-13-4-3-8-19-13/h3-6,8-9,11,16H,2,7,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -3.5435  SlogP: 4.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034489  Sterimol/B1: 2.17371  Sterimol/B2: 3.10226  Sterimol/B3: 3.18198
  Sterimol/B4: 6.14581  Sterimol/L: 17.2014 
 
 Surface and Volume Properties
  Accessible surface: 512.572  Positive charged surface: 324.988  Negative charged surface: 187.584  Volume: 261.25
  Hydrophobic surface: 428.609  Hydrophilic surface: 83.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.