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KEYORGANICS-ZINC01402657

MMsINC code: MMs02107558

Type: Neutral
Formula: C19H22N2O
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2cc1C(C)(C)C
InChI:   InChI=1/C19H22N2O/c1-19(2,3)17-12-15-6-5-11-20-18(15)21(17)13-14-7-9-16(22-4)10-8-14/h5-12H,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -4.75725  SlogP: 4.6571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15759  Sterimol/B1: 2.36164  Sterimol/B2: 2.97433  Sterimol/B3: 5.58082
  Sterimol/B4: 8.83662  Sterimol/L: 13.5127 
 
 Surface and Volume Properties
  Accessible surface: 532.535  Positive charged surface: 373.545  Negative charged surface: 153.839  Volume: 305.625
  Hydrophobic surface: 469.057  Hydrophilic surface: 63.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.