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PUBCHEM-ZINC06079655

 MMsINC code: MMs03532223
Type: Neutral
Formula: C19H23N3O2
SMILES:   OC(=O)C1CCCN(C1)C(Cc1ncccc1)c1ncccc1C
InChI:   InChI=1/C19H23N3O2/c1-14-6-4-10-21-18(14)17(12-16-8-2-3-9-20-16)22-11-5-7-15(13-22)19(23)24/h2-4,6,8-10,15,17H,5,7,11-13H2,1H3,(H,23,24)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -1.34043  SlogP: 2.96089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363673  Sterimol/B1: 2.00858  Sterimol/B2: 2.46675  Sterimol/B3: 6.58669
  Sterimol/B4: 8.7127  Sterimol/L: 13.6146 
 
 Surface and Volume Properties
  Accessible surface: 563.484  Positive charged surface: 394.263  Negative charged surface: 169.221  Volume: 322.75
  Hydrophobic surface: 469.363  Hydrophilic surface: 94.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.