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COMGENEX-ZINC04717620

 MMsINC code: MMs01154976
Type: Neutral
Formula: C23H25ClN4O2
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C23H25ClN4O2/c1-3-26-12-14-27(15-13-26)23(29)22-16-21(19-6-4-5-7-20(19)24)25-28(22)17-8-10-18(30-2)11-9-17/h4-11,16H,3,12-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=148.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.932 g/mol  logS: -5.28564  SlogP: 3.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872251  Sterimol/B1: 3.26778  Sterimol/B2: 3.4492  Sterimol/B3: 4.69227
  Sterimol/B4: 11.5102  Sterimol/L: 16.8817 
 
 Surface and Volume Properties
  Accessible surface: 701.164  Positive charged surface: 468.952  Negative charged surface: 232.212  Volume: 401.375
  Hydrophobic surface: 635.759  Hydrophilic surface: 65.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01154977
COMGENEX-ZINC04717620