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CHEMDIV-ZINC06796846

 MMsINC code: MMs01025481
Type: Neutral
Formula: C24H23N3O3
SMILES:   O1c2cccnc2N(CCCC(=O)Nc2ccc(cc2)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C24H23N3O3/c1-17-11-13-19(14-12-17)26-21(28)10-6-16-27-23-20(9-5-15-25-23)30-22(24(27)29)18-7-3-2-4-8-18/h2-5,7-9,11-15,22H,6,10,16H2,1H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.05526  SlogP: 4.37112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577547  Sterimol/B1: 2.80476  Sterimol/B2: 4.48995  Sterimol/B3: 5.01857
  Sterimol/B4: 6.34068  Sterimol/L: 20.838 
 
 Surface and Volume Properties
  Accessible surface: 702.558  Positive charged surface: 440.248  Negative charged surface: 262.31  Volume: 389.875
  Hydrophobic surface: 611.873  Hydrophilic surface: 90.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.