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COMGENEX-ZINC06690445

 MMsINC code: MMs01185831
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1cc(ccc1)CC(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(O)=O
InChI:   InChI=1/C22H24ClN3O3/c1-3-14(2)26-19-8-7-16(22(28)29)13-18(19)25-20(26)9-10-24-21(27)12-15-5-4-6-17(23)11-15/h4-8,11,13-14H,3,9-10,12H2,1-2H3,(H,24,27)(H,28,29)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.12726  SlogP: 4.35574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759841  Sterimol/B1: 2.1388  Sterimol/B2: 3.35235  Sterimol/B3: 5.12808
  Sterimol/B4: 9.42072  Sterimol/L: 19.7039 
 
 Surface and Volume Properties
  Accessible surface: 707.103  Positive charged surface: 404.182  Negative charged surface: 302.921  Volume: 391.375
  Hydrophobic surface: 503.733  Hydrophilic surface: 203.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01185832
COMGENEX-ZINC06690445