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AURORAFEINCHEMIE-ZINC04044139

 MMsINC code: MMs00464294
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCc2ccccc2)C1=O)C
InChI:   InChI=1/C24H25N3O3/c1-24-22-18(19-14-17(30-2)8-9-20(19)25-22)11-13-27(24)21(28)15-26(23(24)29)12-10-16-6-4-3-5-7-16/h3-9,14,25H,10-13,15H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.47409  SlogP: 3.17274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594057  Sterimol/B1: 2.04532  Sterimol/B2: 4.28957  Sterimol/B3: 5.80775
  Sterimol/B4: 6.98837  Sterimol/L: 19.7255 
 
 Surface and Volume Properties
  Accessible surface: 667.547  Positive charged surface: 442.47  Negative charged surface: 220.205  Volume: 389.625
  Hydrophobic surface: 572.46  Hydrophilic surface: 95.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.