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CHEMDIV-ZINC04144503

 MMsINC code: MMs00929282
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1N(CCCCCC(=O)NCc2cccnc2)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C24H23N3O3/c28-21(26-16-17-7-6-13-25-15-17)12-2-1-3-14-27-23(29)19-10-4-8-18-9-5-11-20(22(18)19)24(27)30/h4-11,13,15H,1-3,12,14,16H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.98217  SlogP: 3.974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270408  Sterimol/B1: 2.4284  Sterimol/B2: 2.79132  Sterimol/B3: 4.36972
  Sterimol/B4: 7.25057  Sterimol/L: 22.9329 
 
 Surface and Volume Properties
  Accessible surface: 707.825  Positive charged surface: 460.345  Negative charged surface: 236.409  Volume: 387.625
  Hydrophobic surface: 579.614  Hydrophilic surface: 128.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.