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COMGENEX-ZINC06723442

 MMsINC code: MMs01194143
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-/m1/s1

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Potential Energy
Epot(MMFF94)=76.7935 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: 0.172472  Sterimol/B1: 2.03716  Sterimol/B2: 3.9139  Sterimol/B3: 5.4575
  Sterimol/B4: 8.36348  Sterimol/L: 16.132 
 
 Surface and Volume Properties
  Accessible surface: 617.827  Positive charged surface: 415.9  Negative charged surface: 201.927  Volume: 368.5
  Hydrophobic surface: 531.982  Hydrophilic surface: 85.845
 
 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.