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ASINEX-ZINC01349616

 MMsINC code: MMs00242608
Type: Ionized
Formula: C23H29N6O3+
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1C([NH+]1CCN(CC1)c1ccc(OC)cc1)CC
InChI:   InChI=1/C23H28N6O3/c1-3-20(28-12-10-27(11-13-28)18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-21-22(14-17)32-16-31-21/h4-9,14,20H,3,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.524 g/mol  logS: -3.0813  SlogP: 1.6768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060144  Sterimol/B1: 2.14651  Sterimol/B2: 3.6161  Sterimol/B3: 4.2338
  Sterimol/B4: 7.80644  Sterimol/L: 21.6877 
 
 Surface and Volume Properties
  Accessible surface: 707.08  Positive charged surface: 485.431  Negative charged surface: 188.959  Volume: 424.125
  Hydrophobic surface: 568.363  Hydrophilic surface: 138.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00242607
ASINEX-ZINC01349616