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PUBCHEM-ZINC06495411

 MMsINC code: MMs03768058
Type: Neutral
Formula: C21H22N2O3
SMILES:   O1C=C(C2C(CN3C(C2)c2[nH]c4c(c2C=C3)cccc4)C1C)C(OC)=O
InChI:   InChI=1/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16,19,22H,9-10H2,1-2H3/t12-,15-,16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -3.46478  SlogP: 3.7025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134264  Sterimol/B1: 3.83914  Sterimol/B2: 4.14039  Sterimol/B3: 4.82526
  Sterimol/B4: 6.25932  Sterimol/L: 14.8863 
 
 Surface and Volume Properties
  Accessible surface: 544.324  Positive charged surface: 364.47  Negative charged surface: 175.384  Volume: 334.625
  Hydrophobic surface: 475.118  Hydrophilic surface: 69.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.