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CHEMBRIDGE-ZINC00470426

 MMsINC code: MMs00626630
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)C(CC)CC
InChI:   InChI=1/C19H21N3O/c1-3-13(4-2)19(23)20-15-9-7-8-14(12-15)18-21-16-10-5-6-11-17(16)22-18/h5-13H,3-4H2,1-2H3,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -6.13367  SlogP: 4.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176042  Sterimol/B1: 2.82154  Sterimol/B2: 3.04174  Sterimol/B3: 5.25864
  Sterimol/B4: 6.44663  Sterimol/L: 17.7274 
 
 Surface and Volume Properties
  Accessible surface: 591.592  Positive charged surface: 368.038  Negative charged surface: 223.553  Volume: 315.75
  Hydrophobic surface: 484.071  Hydrophilic surface: 107.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.