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NCID-ZINC01665587

 MMsINC code: MMs02301734
Type: Neutral
Formula: C17H25N3O
SMILES:   O(CCCN1CCN(CC1)c1cc(ccc1)C)CCC#N
InChI:   InChI=1/C17H25N3O/c1-16-5-2-6-17(15-16)20-11-9-19(10-12-20)8-4-14-21-13-3-7-18/h2,5-6,15H,3-4,8-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.43664  SlogP: 2.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304576  Sterimol/B1: 2.29048  Sterimol/B2: 2.84257  Sterimol/B3: 3.70087
  Sterimol/B4: 6.88613  Sterimol/L: 20.4954 
 
 Surface and Volume Properties
  Accessible surface: 596.542  Positive charged surface: 446.038  Negative charged surface: 150.504  Volume: 308.125
  Hydrophobic surface: 495.371  Hydrophilic surface: 101.171
 
 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


MMs02301735
NCID-ZINC01665587