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PUBCHEM-ZINC06258286

 MMsINC code: MMs03643998
Type: Neutral
Formula: C17H19N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccncc1)c1ncccc1
InChI:   InChI=1/C17H19N3O2/c21-17(22)15-6-2-4-12-20(15)16(13-7-10-18-11-8-13)14-5-1-3-9-19-14/h1,3,5,7-11,15-16H,2,4,6,12H2,(H,21,22)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -1.41086  SlogP: 2.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296438  Sterimol/B1: 3.49934  Sterimol/B2: 3.8135  Sterimol/B3: 4.53701
  Sterimol/B4: 7.459  Sterimol/L: 12.1149 
 
 Surface and Volume Properties
  Accessible surface: 502.923  Positive charged surface: 378.554  Negative charged surface: 124.369  Volume: 286.625
  Hydrophobic surface: 424.992  Hydrophilic surface: 77.931
 
 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.