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ASINEX-ZINC01359045

 MMsINC code: MMs00245388
Type: Neutral
Formula: C22H25ClN4O2
SMILES:   Clc1cc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cc(cc3)C)c(OC)cc1
InChI:   InChI=1/C22H25ClN4O2/c1-14-3-5-17-18(11-14)26-22(25-17)15-7-9-27(10-8-15)13-21(28)24-19-12-16(23)4-6-20(19)29-2/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.921 g/mol  logS: -5.25128  SlogP: 4.35142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243214  Sterimol/B1: 2.95774  Sterimol/B2: 4.05114  Sterimol/B3: 4.93139
  Sterimol/B4: 6.03683  Sterimol/L: 21.705 
 
 Surface and Volume Properties
  Accessible surface: 714.647  Positive charged surface: 469.026  Negative charged surface: 245.621  Volume: 389.125
  Hydrophobic surface: 635.576  Hydrophilic surface: 79.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00245389
ASINEX-ZINC01359045