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NCID-ZINC01696540

MMsINC code: MMs02327277

Type: Neutral
Formula: C14H17N3O
SMILES:   Oc1ccc(cc1CN(CCC#N)CCC#N)C
InChI:   InChI=1/C14H17N3O/c1-12-4-5-14(18)13(10-12)11-17(8-2-6-15)9-3-7-16/h4-5,10,18H,2-3,8-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -1.88688  SlogP: 2.59639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155129  Sterimol/B1: 2.55598  Sterimol/B2: 4.63865  Sterimol/B3: 5.08752
  Sterimol/B4: 6.02339  Sterimol/L: 14.5226 
 
 Surface and Volume Properties
  Accessible surface: 500.648  Positive charged surface: 320.13  Negative charged surface: 180.517  Volume: 252.375
  Hydrophobic surface: 297.313  Hydrophilic surface: 203.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02327278
NCID-ZINC01696540