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CHEMBRIDGE-ZINC01195366

MMsINC code: MMs00685485

Type: Neutral
Formula: C20H24ClN3O
SMILES:   Clc1ccccc1-c1nc2c(n1CC(O)CN(CC)CC)cccc2
InChI:   InChI=1/C20H24ClN3O/c1-3-23(4-2)13-15(25)14-24-19-12-8-7-11-18(19)22-20(24)16-9-5-6-10-17(16)21/h5-12,15,25H,3-4,13-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.3324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.885 g/mol  logS: -5.46831  SlogP: 4.3258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142117  Sterimol/B1: 3.12539  Sterimol/B2: 5.20585  Sterimol/B3: 5.83898
  Sterimol/B4: 7.78368  Sterimol/L: 13.8503 
 
 Surface and Volume Properties
  Accessible surface: 615.508  Positive charged surface: 370.241  Negative charged surface: 245.267  Volume: 355.5
  Hydrophobic surface: 540.096  Hydrophilic surface: 75.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00685486
CHEMBRIDGE-ZINC01195366