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COMGENEX-ZINC06689497

 MMsINC code: MMs01184625
Type: Neutral
Formula: C20H26ClN3O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(CC1OCCC1)C(=O)C(C)C
InChI:   InChI=1/C20H26ClN3O2/c1-15(2)20(25)24(13-17-7-5-11-26-17)14-19-22-9-10-23(19)12-16-6-3-4-8-18(16)21/h3-4,6,8-10,15,17H,5,7,11-14H2,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2539 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: 0.219991  Sterimol/B1: 2.18614  Sterimol/B2: 3.29703  Sterimol/B3: 6.713
  Sterimol/B4: 9.30179  Sterimol/L: 13.6232 
 
 Surface and Volume Properties
  Accessible surface: 616.612  Positive charged surface: 418.254  Negative charged surface: 198.358  Volume: 368
  Hydrophobic surface: 531.108  Hydrophilic surface: 85.504
 
 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.