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PUBCHEM-ZINC00411994

 MMsINC code: MMs02678491
Type: Neutral
Formula: C17H19N3O2
SMILES:   O=C(Nc1cc(ccc1)CN(Cc1cccnc1)C(=O)C)C
InChI:   InChI=1/C17H19N3O2/c1-13(21)19-17-7-3-5-15(9-17)11-20(14(2)22)12-16-6-4-8-18-10-16/h3-10H,11-12H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -2.15159  SlogP: 3.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724806  Sterimol/B1: 2.60002  Sterimol/B2: 2.9093  Sterimol/B3: 4.18829
  Sterimol/B4: 6.93106  Sterimol/L: 16.3172 
 
 Surface and Volume Properties
  Accessible surface: 545.062  Positive charged surface: 354.878  Negative charged surface: 190.184  Volume: 295.875
  Hydrophobic surface: 435.064  Hydrophilic surface: 109.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.