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PUBCHEM-ZINC00010777

 MMsINC code: MMs02626451
Type: Neutral
Formula: C17H22N4O2
SMILES:   OCCN1CCN(CC1)c1cc(NC(=O)C)cc2c1nccc2
InChI:   InChI=1/C17H22N4O2/c1-13(23)19-15-11-14-3-2-4-18-17(14)16(12-15)21-7-5-20(6-8-21)9-10-22/h2-4,11-12,22H,5-10H2,1H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -1.95447  SlogP: 1.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802326  Sterimol/B1: 2.18572  Sterimol/B2: 3.25437  Sterimol/B3: 4.04022
  Sterimol/B4: 11.0589  Sterimol/L: 14.4933 
 
 Surface and Volume Properties
  Accessible surface: 579.042  Positive charged surface: 447.17  Negative charged surface: 126.589  Volume: 307.5
  Hydrophobic surface: 456.152  Hydrophilic surface: 122.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02626452
PUBCHEM-ZINC00010777