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PUBCHEM-ZINC01607618

 MMsINC code: MMs02816016
Type: Neutral
Formula: C24H21N3O3
SMILES:   O1C(=NC(C(NC(=O)c2cc(cc(c2)C)C)c2ccncc2)C1=O)c1ccccc1
InChI:   InChI=1/C24H21N3O3/c1-15-12-16(2)14-19(13-15)22(28)26-20(17-8-10-25-11-9-17)21-24(29)30-23(27-21)18-6-4-3-5-7-18/h3-14,20-21H,1-2H3,(H,26,28)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.11581  SlogP: 3.63724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998322  Sterimol/B1: 2.10104  Sterimol/B2: 3.3557  Sterimol/B3: 6.88661
  Sterimol/B4: 8.09919  Sterimol/L: 19.0036 
 
 Surface and Volume Properties
  Accessible surface: 684.341  Positive charged surface: 421.59  Negative charged surface: 262.75  Volume: 388.625
  Hydrophobic surface: 576.918  Hydrophilic surface: 107.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.