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IFLAB-ZINC04942004

 MMsINC code: MMs02069151
Type: Neutral
Formula: C18H23ClN6O
SMILES:   Clc1cc(Nc2nc(nc(n2)N2CCCC2)N2CCCC2)ccc1OC
InChI:   InChI=1/C18H23ClN6O/c1-26-15-7-6-13(12-14(15)19)20-16-21-17(24-8-2-3-9-24)23-18(22-16)25-10-4-5-11-25/h6-7,12H,2-5,8-11H2,1H3,(H,20,21,22,23)

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Potential Energy
Epot(MMFF94)=100.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.876 g/mol  logS: -5.61999  SlogP: 3.4776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484396  Sterimol/B1: 2.75871  Sterimol/B2: 4.41919  Sterimol/B3: 5.38434
  Sterimol/B4: 7.09231  Sterimol/L: 17.1383 
 
 Surface and Volume Properties
  Accessible surface: 631.536  Positive charged surface: 463.507  Negative charged surface: 168.029  Volume: 347.625
  Hydrophobic surface: 534.7  Hydrophilic surface: 96.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.