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PUBCHEM-ZINC01116978

 MMsINC code: MMs02773208
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1ccc(nc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H23N3O2/c1-16(18-9-5-3-6-10-18)25-22(27)20-13-14-21(24-15-20)23(28)26-17(2)19-11-7-4-8-12-19/h3-17H,1-2H3,(H,25,27)(H,26,28)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.76214  SlogP: 4.2546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037676  Sterimol/B1: 2.32222  Sterimol/B2: 4.11023  Sterimol/B3: 4.45795
  Sterimol/B4: 7.13636  Sterimol/L: 18.6072 
 
 Surface and Volume Properties
  Accessible surface: 692.419  Positive charged surface: 396.77  Negative charged surface: 295.649  Volume: 376.125
  Hydrophobic surface: 568.234  Hydrophilic surface: 124.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.