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CHEMBRIDGE-ZINC02866265

 MMsINC code: MMs00729564
Type: Neutral
Formula: C17H19N3O2
SMILES:   O(C)c1ccc(NC(=O)c2cccnc2N2CCCC2)cc1
InChI:   InChI=1/C17H19N3O2/c1-22-14-8-6-13(7-9-14)19-17(21)15-5-4-10-18-16(15)20-11-2-3-12-20/h4-10H,2-3,11-12H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -2.93816  SlogP: 2.9427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475343  Sterimol/B1: 3.10909  Sterimol/B2: 3.11981  Sterimol/B3: 3.76469
  Sterimol/B4: 7.64494  Sterimol/L: 15.2978 
 
 Surface and Volume Properties
  Accessible surface: 553.877  Positive charged surface: 416.129  Negative charged surface: 137.748  Volume: 291.75
  Hydrophobic surface: 497.508  Hydrophilic surface: 56.369
 
 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.