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NCID-ZINC01647877

 MMsINC code: MMs02288245
Type: Neutral
Formula: C18H22ClN5O2
SMILES:   Clc1nc(nc2n(cnc12)COCCO)Nc1ccc(cc1)CCCC
InChI:   InChI=1/C18H22ClN5O2/c1-2-3-4-13-5-7-14(8-6-13)21-18-22-16(19)15-17(23-18)24(11-20-15)12-26-10-9-25/h5-8,11,25H,2-4,9-10,12H2,1H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.86 g/mol  logS: -6.29874  SlogP: 3.79867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242056  Sterimol/B1: 2.44517  Sterimol/B2: 3.12318  Sterimol/B3: 4.90979
  Sterimol/B4: 6.61128  Sterimol/L: 22.6976 
 
 Surface and Volume Properties
  Accessible surface: 679.019  Positive charged surface: 472.034  Negative charged surface: 206.985  Volume: 350.25
  Hydrophobic surface: 520.949  Hydrophilic surface: 158.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.