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AURORAFEINCHEMIE-ZINC02102009

 MMsINC code: MMs00449930
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1c2cc(ccc2OC1)CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2C)C1=O
InChI:   InChI=1/C23H21N3O4/c1-13-22-16(15-4-2-3-5-17(15)24-22)9-18-23(28)25(11-21(27)26(13)18)10-14-6-7-19-20(8-14)30-12-29-19/h2-8,13,18,24H,9-12H2,1H3/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.31734  SlogP: 3.11517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675199  Sterimol/B1: 2.15294  Sterimol/B2: 2.89104  Sterimol/B3: 5.62097
  Sterimol/B4: 6.91137  Sterimol/L: 19.6985 
 
 Surface and Volume Properties
  Accessible surface: 636.028  Positive charged surface: 403.053  Negative charged surface: 227.025  Volume: 369.25
  Hydrophobic surface: 470.893  Hydrophilic surface: 165.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.