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NCID-ZINC05845965

 MMsINC code: MMs02506674
Type: Neutral
Formula: C24H21N3O3
SMILES:   Oc1cc(ccc1)C1=NC(Cc2ccccc2)C(=O)N(c2c1cccc2)CC(=O)N
InChI:   InChI=1/C24H21N3O3/c25-22(29)15-27-21-12-5-4-11-19(21)23(17-9-6-10-18(28)14-17)26-20(24(27)30)13-16-7-2-1-3-8-16/h1-12,14,20,28H,13,15H2,(H2,25,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.54338  SlogP: 2.67277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235243  Sterimol/B1: 3.21245  Sterimol/B2: 4.71642  Sterimol/B3: 4.93237
  Sterimol/B4: 11.083  Sterimol/L: 14.1871 
 
 Surface and Volume Properties
  Accessible surface: 628.235  Positive charged surface: 370.563  Negative charged surface: 257.672  Volume: 376.375
  Hydrophobic surface: 439.254  Hydrophilic surface: 188.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.