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COMGENEX-ZINC06765556

 MMsINC code: MMs01201073
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1cc2N(C(C(=O)NC(CC)C)C)C(=O)N(C(=O)c2cc1)c1cc(ccc1)C
InChI:   InChI=1/C22H24ClN3O3/c1-5-14(3)24-20(27)15(4)25-19-12-16(23)9-10-18(19)21(28)26(22(25)29)17-8-6-7-13(2)11-17/h6-12,14-15H,5H2,1-4H3,(H,24,27)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -6.11396  SlogP: 4.53842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138338  Sterimol/B1: 2.85256  Sterimol/B2: 4.87395  Sterimol/B3: 5.62264
  Sterimol/B4: 8.60761  Sterimol/L: 15.6816 
 
 Surface and Volume Properties
  Accessible surface: 685.86  Positive charged surface: 379.87  Negative charged surface: 305.99  Volume: 386.25
  Hydrophobic surface: 566.031  Hydrophilic surface: 119.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.