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COMGENEX-ZINC06690539

 MMsINC code: MMs01185969
Type: Neutral
Formula: C19H23Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(CC1OCCC1)C(=O)CC
InChI:   InChI=1/C19H23Cl2N3O2/c1-2-19(25)24(12-15-4-3-9-26-15)13-18-22-7-8-23(18)11-14-5-6-16(20)17(21)10-14/h5-8,10,15H,2-4,9,11-13H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=71.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.318 g/mol  logS: -3.8957  SlogP: 4.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133085  Sterimol/B1: 3.56369  Sterimol/B2: 4.19308  Sterimol/B3: 4.58802
  Sterimol/B4: 8.43591  Sterimol/L: 15.6456 
 
 Surface and Volume Properties
  Accessible surface: 626.133  Positive charged surface: 381.796  Negative charged surface: 244.337  Volume: 365.875
  Hydrophobic surface: 542.777  Hydrophilic surface: 83.356
 
 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.