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COMGENEX-ZINC06723440

 MMsINC code: MMs01194141
Type: Neutral
Formula: C18H22ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(CC1OCCC1)C(=O)C
InChI:   InChI=1/C18H22ClN3O2/c1-14(23)22(12-17-6-3-9-24-17)13-18-20-7-8-21(18)11-15-4-2-5-16(19)10-15/h2,4-5,7-8,10,17H,3,6,9,11-13H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.846 g/mol  logS: -2.95964  SlogP: 3.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157423  Sterimol/B1: 2.47881  Sterimol/B2: 3.281  Sterimol/B3: 5.34634
  Sterimol/B4: 8.72878  Sterimol/L: 14.6415 
 
 Surface and Volume Properties
  Accessible surface: 588.662  Positive charged surface: 372.289  Negative charged surface: 216.373  Volume: 334.375
  Hydrophobic surface: 520.371  Hydrophilic surface: 68.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.