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AURORAFEINCHEMIE-ZINC01685058

 MMsINC code: MMs00448778
Type: Neutral
Formula: C23H22N2O2
SMILES:   O=C(NC(C(NC(=O)C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H22N2O2/c1-17(26)24-21(18-11-5-2-6-12-18)22(19-13-7-3-8-14-19)25-23(27)20-15-9-4-10-16-20/h2-16,21-22H,1H3,(H,24,26)(H,25,27)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.441 g/mol  logS: -5.24674  SlogP: 4.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148339  Sterimol/B1: 2.15673  Sterimol/B2: 3.45947  Sterimol/B3: 4.6995
  Sterimol/B4: 11.1807  Sterimol/L: 16.446 
 
 Surface and Volume Properties
  Accessible surface: 631.427  Positive charged surface: 358.954  Negative charged surface: 272.473  Volume: 362.625
  Hydrophobic surface: 565.663  Hydrophilic surface: 65.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.