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CHEMDIV-ZINC06941318

 MMsINC code: MMs01066224
Type: Neutral
Formula: C20H25ClN6O
SMILES:   Clc1cc(Nc2nc(nc3n(ncc23)C)N2CC(CC(C2)C)C)ccc1OC
InChI:   InChI=1/C20H25ClN6O/c1-12-7-13(2)11-27(10-12)20-24-18(15-9-22-26(3)19(15)25-20)23-14-5-6-17(28-4)16(21)8-14/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,23,24,25)/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.914 g/mol  logS: -5.63206  SlogP: 4.6104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107698  Sterimol/B1: 2.43884  Sterimol/B2: 2.6236  Sterimol/B3: 5.86649
  Sterimol/B4: 10.3387  Sterimol/L: 14.9698 
 
 Surface and Volume Properties
  Accessible surface: 655.675  Positive charged surface: 473.13  Negative charged surface: 177.156  Volume: 377.75
  Hydrophobic surface: 551.348  Hydrophilic surface: 104.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.