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AURORAFEINCHEMIE-ZINC05348610

 MMsINC code: MMs00474601
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1Nc2c(ccc(C)c2C)C12NC(C1C2C(=O)N(CCc2ccccc2)C1=O)C
InChI:   InChI=1/C24H25N3O3/c1-13-9-10-17-20(14(13)2)25-23(30)24(17)19-18(15(3)26-24)21(28)27(22(19)29)12-11-16-7-5-4-6-8-16/h4-10,15,18-19,26H,11-12H2,1-3H3,(H,25,30)/t15-,18-,19+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.53181  SlogP: 2.59791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570028  Sterimol/B1: 2.06474  Sterimol/B2: 2.95062  Sterimol/B3: 3.87904
  Sterimol/B4: 11.0959  Sterimol/L: 16.2014 
 
 Surface and Volume Properties
  Accessible surface: 626.007  Positive charged surface: 380.54  Negative charged surface: 245.468  Volume: 383.375
  Hydrophobic surface: 488.289  Hydrophilic surface: 137.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.