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COMGENEX-ZINC06723441

 MMsINC code: MMs01194142
Type: Neutral
Formula: C20H26ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(CC1OCCC1)C(=O)C(C)C
InChI:   InChI=1/C20H26ClN3O2/c1-15(2)20(25)24(13-18-7-4-10-26-18)14-19-22-8-9-23(19)12-16-5-3-6-17(21)11-16/h3,5-6,8-9,11,15,18H,4,7,10,12-14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=71.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.9 g/mol  logS: -3.36318  SlogP: 4.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223291  Sterimol/B1: 2.05436  Sterimol/B2: 5.30663  Sterimol/B3: 5.51891
  Sterimol/B4: 8.66004  Sterimol/L: 15.7806 
 
 Surface and Volume Properties
  Accessible surface: 621.085  Positive charged surface: 416.671  Negative charged surface: 204.414  Volume: 369
  Hydrophobic surface: 531.934  Hydrophilic surface: 89.151
 
 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.