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NCID-ZINC01760283

 MMsINC code: MMs02366862
Type: Neutral
Formula: C16H23N3O
SMILES:   O(CCC#N)CCN1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C16H23N3O/c1-15-3-5-16(6-4-15)19-10-8-18(9-11-19)12-14-20-13-2-7-17/h3-6H,2,8-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.23487  SlogP: 2.0473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914869  Sterimol/B1: 3.52543  Sterimol/B2: 3.83825  Sterimol/B3: 4.34612
  Sterimol/B4: 6.05564  Sterimol/L: 17.3985 
 
 Surface and Volume Properties
  Accessible surface: 571.936  Positive charged surface: 425.701  Negative charged surface: 146.235  Volume: 289.5
  Hydrophobic surface: 472.824  Hydrophilic surface: 99.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02366863
NCID-ZINC01760283