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CHEMDIV-ZINC00756817

 MMsINC code: MMs00858689
Type: Neutral
Formula: C22H29ClN6
SMILES:   Clc1cc(Nc2nc(nc(n2)NCCC=2CCCCC=2)N2CCCC2)ccc1C
InChI:   InChI=1/C22H29ClN6/c1-16-9-10-18(15-19(16)23)25-21-26-20(24-12-11-17-7-3-2-4-8-17)27-22(28-21)29-13-5-6-14-29/h7,9-10,15H,2-6,8,11-14H2,1H3,(H2,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.969 g/mol  logS: -7.0141  SlogP: 5.47962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569015  Sterimol/B1: 3.42677  Sterimol/B2: 3.52424  Sterimol/B3: 3.89174
  Sterimol/B4: 9.12036  Sterimol/L: 17.9344 
 
 Surface and Volume Properties
  Accessible surface: 696.424  Positive charged surface: 490.778  Negative charged surface: 205.646  Volume: 407.5
  Hydrophobic surface: 580.329  Hydrophilic surface: 116.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.