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PUBCHEM-ZINC04622144

MMsINC code: MMs03142745

Type: Neutral
Formula: C21H20N2O
SMILES:   O=C(Nc1ncc(cc1)C)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2O/c1-16-12-13-20(22-15-16)23-21(24)14-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,15,19H,14H2,1H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.404 g/mol  logS: -4.15431  SlogP: 4.55072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970683  Sterimol/B1: 3.59038  Sterimol/B2: 4.28575  Sterimol/B3: 4.68724
  Sterimol/B4: 6.01793  Sterimol/L: 17.3039 
 
 Surface and Volume Properties
  Accessible surface: 595.248  Positive charged surface: 376.217  Negative charged surface: 219.031  Volume: 324.75
  Hydrophobic surface: 547.896  Hydrophilic surface: 47.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.