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NIH-ZINC02384434

 MMsINC code: MMs02523754
Type: Neutral
Formula: C24H22N4O4
SMILES:   OC=1c2c3N(CCc3ccc2)C(=O)C=1C(=O)NN1C(=Nc2c(cccc2)C1=O)CCCC
InChI:   InChI=1/C24H22N4O4/c1-2-3-11-18-25-17-10-5-4-8-15(17)23(31)28(18)26-22(30)19-21(29)16-9-6-7-14-12-13-27(20(14)16)24(19)32/h4-10,29H,2-3,11-13H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.464 g/mol  logS: -5.99572  SlogP: 3.26577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854975  Sterimol/B1: 2.5037  Sterimol/B2: 3.61744  Sterimol/B3: 5.27683
  Sterimol/B4: 11.2088  Sterimol/L: 18.2888 
 
 Surface and Volume Properties
  Accessible surface: 698.011  Positive charged surface: 458.243  Negative charged surface: 239.769  Volume: 394.25
  Hydrophobic surface: 552.392  Hydrophilic surface: 145.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.