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NCID-ZINC04705965

 MMsINC code: MMs02394619
Type: Neutral
Formula: C20H24N2O4
SMILES:   O1C(\N=C\c2ccccc2)(CNc2ccc(cc2)C)C(O)C(O)C1CO
InChI:   InChI=1/C20H24N2O4/c1-14-7-9-16(10-8-14)21-13-20(19(25)18(24)17(12-23)26-20)22-11-15-5-3-2-4-6-15/h2-11,17-19,21,23-25H,12-13H2,1H3/b22-11+/t17-,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=143.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -3.2903  SlogP: 1.33522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137381  Sterimol/B1: 3.40139  Sterimol/B2: 4.27623  Sterimol/B3: 6.45579
  Sterimol/B4: 6.72185  Sterimol/L: 14.8958 
 
 Surface and Volume Properties
  Accessible surface: 653.2  Positive charged surface: 427.831  Negative charged surface: 225.369  Volume: 350.125
  Hydrophobic surface: 512.731  Hydrophilic surface: 140.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.