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CHEMBRIDGE-ZINC05018454

 MMsINC code: MMs00827507
Type: Neutral
Formula: C23H21N3O2
SMILES:   O=C1NC(C(C(=O)Nc2ccc(cc2)C)=C(N1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H21N3O2/c1-14-10-12-17(13-11-14)25-22(27)20-15(2)24-23(28)26-21(20)19-9-5-7-16-6-3-4-8-18(16)19/h3-13,21H,1-2H3,(H,25,27)(H2,24,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -6.45762  SlogP: 4.51032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116103  Sterimol/B1: 3.67629  Sterimol/B2: 4.86189  Sterimol/B3: 4.86427
  Sterimol/B4: 7.77062  Sterimol/L: 14.8188 
 
 Surface and Volume Properties
  Accessible surface: 601.684  Positive charged surface: 343.484  Negative charged surface: 251.655  Volume: 357.125
  Hydrophobic surface: 497.448  Hydrophilic surface: 104.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.