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COMGENEX-ZINC06773350

 MMsINC code: MMs01205257
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   Clc1cc2N(C(C(=O)NCCOC)C)C(=O)N(Cc3ccccc3)C(=O)c2cc1
InChI:   InChI=1/C21H22ClN3O4/c1-14(19(26)23-10-11-29-2)25-18-12-16(22)8-9-17(18)20(27)24(21(25)28)13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -4.87053  SlogP: 3.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864111  Sterimol/B1: 2.27187  Sterimol/B2: 4.8634  Sterimol/B3: 5.66605
  Sterimol/B4: 8.3282  Sterimol/L: 17.9458 
 
 Surface and Volume Properties
  Accessible surface: 672.141  Positive charged surface: 414.657  Negative charged surface: 257.484  Volume: 378.125
  Hydrophobic surface: 578.25  Hydrophilic surface: 93.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.