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PUBCHEM-ZINC03631033

MMsINC code: MMs03027484

Type: Neutral
Formula: C19H22N2O
SMILES:   O(C(c1ccccc1C)c1ccccc1)CCN(CC#N)C
InChI:   InChI=1/C19H22N2O/c1-16-8-6-7-11-18(16)19(17-9-4-3-5-10-17)22-15-14-21(2)13-12-20/h3-11,19H,13-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.6117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -4.01816  SlogP: 3.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224673  Sterimol/B1: 2.27715  Sterimol/B2: 4.36404  Sterimol/B3: 6.17692
  Sterimol/B4: 6.98046  Sterimol/L: 14.0439 
 
 Surface and Volume Properties
  Accessible surface: 579.845  Positive charged surface: 374.639  Negative charged surface: 205.206  Volume: 315
  Hydrophobic surface: 494.268  Hydrophilic surface: 85.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.