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COMGENEX-ZINC06774104

 MMsINC code: MMs01206114
Type: Neutral
Formula: C21H24ClN5O2
SMILES:   Clc1cc2nc(nc(N3CCN(CC3)C(=O)NC(C)(C)C)c2cc1)-c1occc1
InChI:   InChI=1/C21H24ClN5O2/c1-21(2,3)25-20(28)27-10-8-26(9-11-27)19-15-7-6-14(22)13-16(15)23-18(24-19)17-5-4-12-29-17/h4-7,12-13H,8-11H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.909 g/mol  logS: -6.39876  SlogP: 4.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603439  Sterimol/B1: 3.51166  Sterimol/B2: 4.10872  Sterimol/B3: 5.53615
  Sterimol/B4: 7.89585  Sterimol/L: 17.4974 
 
 Surface and Volume Properties
  Accessible surface: 691.591  Positive charged surface: 422.847  Negative charged surface: 265.114  Volume: 386.5
  Hydrophobic surface: 575.533  Hydrophilic surface: 116.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.