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CHEMSTAR-ZINC03109397

 MMsINC code: MMs01083427
Type: Neutral
Formula: C23H21N3O2
SMILES:   O=C(N\C(=C/c1cccnc1)\C(=O)NC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H21N3O2/c1-17(19-10-4-2-5-11-19)25-23(28)21(15-18-9-8-14-24-16-18)26-22(27)20-12-6-3-7-13-20/h2-17H,1H3,(H,25,28)(H,26,27)/b21-15+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -4.87982  SlogP: 3.8254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928104  Sterimol/B1: 2.32339  Sterimol/B2: 3.19616  Sterimol/B3: 5.2193
  Sterimol/B4: 8.60298  Sterimol/L: 17.0378 
 
 Surface and Volume Properties
  Accessible surface: 638.711  Positive charged surface: 381.989  Negative charged surface: 256.722  Volume: 369.25
  Hydrophobic surface: 562.006  Hydrophilic surface: 76.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.