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ASINEX-ZINC02201770

 MMsINC code: MMs00265127
Type: Neutral
Formula: C24H20N2O4
SMILES:   Oc1cc2c(cc1C(=O)NCCNC(=O)c1cc3c(cc1O)cccc3)cccc2
InChI:   InChI=1/C24H20N2O4/c27-21-13-17-7-3-1-5-15(17)11-19(21)23(29)25-9-10-26-24(30)20-12-16-6-2-4-8-18(16)14-22(20)28/h1-8,11-14,27-28H,9-10H2,(H,25,29)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -6.50334  SlogP: 3.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00262015  Sterimol/B1: 2.37533  Sterimol/B2: 2.47211  Sterimol/B3: 2.99304
  Sterimol/B4: 7.29945  Sterimol/L: 22.4739 
 
 Surface and Volume Properties
  Accessible surface: 695.58  Positive charged surface: 389.854  Negative charged surface: 283.584  Volume: 375
  Hydrophobic surface: 536.893  Hydrophilic surface: 158.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.