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ASINEX-ZINC00629152

 MMsINC code: MMs00143150
Type: Neutral
Formula: C23H22N4O4
SMILES:   OC=1c2c(N(CC)C(=O)C=1C(=O)NN1C(=Nc3c(cccc3)C1=O)CCC)cccc2
InChI:   InChI=1/C23H22N4O4/c1-3-9-18-24-16-12-7-5-10-14(16)22(30)27(18)25-21(29)19-20(28)15-11-6-8-13-17(15)26(4-2)23(19)31/h5-8,10-13,28H,3-4,9H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -5.62384  SlogP: 3.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123112  Sterimol/B1: 2.19017  Sterimol/B2: 3.41243  Sterimol/B3: 6.39475
  Sterimol/B4: 9.86369  Sterimol/L: 18.4855 
 
 Surface and Volume Properties
  Accessible surface: 683.143  Positive charged surface: 430.079  Negative charged surface: 253.064  Volume: 388.625
  Hydrophobic surface: 524.416  Hydrophilic surface: 158.727
 
 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.