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COMGENEX-ZINC04511892

MMsINC code: MMs01143681

Type: Neutral
Formula: C20H21ClN4O
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCCN(C)C)-c2ccccc2)ccc1
InChI:   InChI=1/C20H21ClN4O/c1-24(2)12-11-22-20(26)19-14-18(15-7-4-3-5-8-15)23-25(19)17-10-6-9-16(21)13-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.868 g/mol  logS: -4.8652  SlogP: 3.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325459  Sterimol/B1: 2.90552  Sterimol/B2: 3.94364  Sterimol/B3: 6.20931
  Sterimol/B4: 8.30095  Sterimol/L: 17.1876 
 
 Surface and Volume Properties
  Accessible surface: 656.727  Positive charged surface: 401.622  Negative charged surface: 255.106  Volume: 355.625
  Hydrophobic surface: 606.432  Hydrophilic surface: 50.295
 
 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


MMs01143682
COMGENEX-ZINC04511892