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AURORAFEINCHEMIE-ZINC04073504

 MMsINC code: MMs00466419
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1c2cc(ccc2OC1)CN1CC(=O)N2CCc3c([nH]c4c3cccc4)C2(C)C1=O
InChI:   InChI=1/C23H21N3O4/c1-23-21-16(15-4-2-3-5-17(15)24-21)8-9-26(23)20(27)12-25(22(23)28)11-14-6-7-18-19(10-14)30-13-29-18/h2-7,10,24H,8-9,11-13H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.31734  SlogP: 3.11677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713594  Sterimol/B1: 2.10775  Sterimol/B2: 5.22141  Sterimol/B3: 5.39983
  Sterimol/B4: 6.22749  Sterimol/L: 18.8456 
 
 Surface and Volume Properties
  Accessible surface: 624.685  Positive charged surface: 407.181  Negative charged surface: 212.632  Volume: 367.25
  Hydrophobic surface: 479.989  Hydrophilic surface: 144.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.