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ASINEX-ZINC04126007

 MMsINC code: MMs00306102
Type: Ionized
Formula: C22H21N4O4-
SMILES:   Oc1cc(O)c(cc1-c1n[nH]c(CCC(=O)[O-])c1-c1nc2c(n1C)cccc2)CC
InChI:   InChI=1/C22H22N4O4/c1-3-12-10-13(18(28)11-17(12)27)21-20(15(24-25-21)8-9-19(29)30)22-23-14-6-4-5-7-16(14)26(22)2/h4-7,10-11,27-28H,3,8-9H2,1-2H3,(H,24,25)(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.434 g/mol  logS: -5.49342  SlogP: 2.64564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135598  Sterimol/B1: 4.22702  Sterimol/B2: 4.42571  Sterimol/B3: 6.23047
  Sterimol/B4: 7.30619  Sterimol/L: 15.919 
 
 Surface and Volume Properties
  Accessible surface: 643.762  Positive charged surface: 379.401  Negative charged surface: 264.361  Volume: 377.125
  Hydrophobic surface: 403.511  Hydrophilic surface: 240.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs00306101
ASINEX-ZINC04126007