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AURORAFEINCHEMIE-ZINC06772602

 MMsINC code: MMs00481083
Type: Neutral
Formula: C25H24N2O2
SMILES:   O=C1N(Cc2c1cccc2)C(C(=O)Nc1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C25H24N2O2/c1-17(2)18-12-14-21(15-13-18)26-24(28)23(19-8-4-3-5-9-19)27-16-20-10-6-7-11-22(20)25(27)29/h3-15,17,23H,16H2,1-2H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.81611  SlogP: 5.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672665  Sterimol/B1: 2.68444  Sterimol/B2: 4.76982  Sterimol/B3: 5.28838
  Sterimol/B4: 7.9986  Sterimol/L: 18.5522 
 
 Surface and Volume Properties
  Accessible surface: 671.076  Positive charged surface: 403.532  Negative charged surface: 267.545  Volume: 388.625
  Hydrophobic surface: 576.763  Hydrophilic surface: 94.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.