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AURORAFEINCHEMIE-ZINC05419358

 MMsINC code: MMs00475152
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1Nc2c(cc(cc2)CC)C12N1C(C3C2C(=O)N(Cc2ccccc2)C3=O)CCC1
InChI:   InChI=1/C25H25N3O3/c1-2-15-10-11-18-17(13-15)25(24(31)26-18)21-20(19-9-6-12-28(19)25)22(29)27(23(21)30)14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19-21H,2,6,9,12,14H2,1H3,(H,26,31)/t19-,20+,21-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.18121  SlogP: 3.25367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260793  Sterimol/B1: 3.30936  Sterimol/B2: 4.35477  Sterimol/B3: 5.05647
  Sterimol/B4: 8.10316  Sterimol/L: 11.969 
 
 Surface and Volume Properties
  Accessible surface: 551.23  Positive charged surface: 356.574  Negative charged surface: 194.656  Volume: 384.875
  Hydrophobic surface: 411.577  Hydrophilic surface: 139.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.