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NCID-ZINC01665580

 MMsINC code: MMs02301720
Type: Neutral
Formula: C16H23N3O
SMILES:   O(CCC#N)CCN1CCN(CC1)c1cc(ccc1)C
InChI:   InChI=1/C16H23N3O/c1-15-4-2-5-16(14-15)19-9-7-18(8-10-19)11-13-20-12-3-6-17/h2,4-5,14H,3,7-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.7 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: 0.118877  Sterimol/B1: 2.47919  Sterimol/B2: 4.00115  Sterimol/B3: 5.73347
  Sterimol/B4: 6.20364  Sterimol/L: 16.7918 
 
 Surface and Volume Properties
  Accessible surface: 565.515  Positive charged surface: 421.125  Negative charged surface: 144.39  Volume: 292.125
  Hydrophobic surface: 468.05  Hydrophilic surface: 97.465
 
 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


MMs02301721
NCID-ZINC01665580