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COMGENEX-ZINC06689199

 MMsINC code: MMs01184295
Type: Neutral
Formula: C18H22ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(C(=O)C1CC1)CCOC
InChI:   InChI=1/C18H22ClN3O2/c1-24-10-9-22(18(23)15-5-6-15)13-17-20-7-8-21(17)12-14-3-2-4-16(19)11-14/h2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.846 g/mol  logS: -2.70876  SlogP: 3.5026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219499  Sterimol/B1: 2.38473  Sterimol/B2: 4.72486  Sterimol/B3: 6.96934
  Sterimol/B4: 7.23804  Sterimol/L: 14.9556 
 
 Surface and Volume Properties
  Accessible surface: 593.863  Positive charged surface: 396.86  Negative charged surface: 197.003  Volume: 336.375
  Hydrophobic surface: 510.412  Hydrophilic surface: 83.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.