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NCID-ZINC01703016

 MMsINC code: MMs02332177
Type: Tautomer
Formula: C20H27ClN6
SMILES:   Clc1ccc(Nc2ncnc3n(cnc23)C(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C20H27ClN6/c1-4-26(5-2)12-6-7-15(3)27-14-24-18-19(22-13-23-20(18)27)25-17-10-8-16(21)9-11-17/h8-11,13-15H,4-7,12H2,1-3H3,(H,22,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.931 g/mol  logS: -5.31488  SlogP: 5.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454971  Sterimol/B1: 2.57696  Sterimol/B2: 2.63222  Sterimol/B3: 5.86523
  Sterimol/B4: 6.30581  Sterimol/L: 21.5507 
 
 Surface and Volume Properties
  Accessible surface: 707.104  Positive charged surface: 471.865  Negative charged surface: 235.24  Volume: 382.5
  Hydrophobic surface: 547.633  Hydrophilic surface: 159.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02332176
NCID-ZINC01703016