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ENAMINE-ZINC02663552

 MMsINC code: MMs01283821
Type: Neutral
Formula: C26H22ClN3O4
SMILES:   Clc1cc(NC(=O)C(OC(=O)CCc2nc(O)c3c(n2)cccc3)c2ccccc2)ccc1C
InChI:   InChI=1/C26H22ClN3O4/c1-16-11-12-18(15-20(16)27)28-26(33)24(17-7-3-2-4-8-17)34-23(31)14-13-22-29-21-10-6-5-9-19(21)25(32)30-22/h2-12,15,24H,13-14H2,1H3,(H,28,33)(H,29,30,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.932 g/mol  logS: -6.89976  SlogP: 5.24849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0581593  Sterimol/B1: 2.33299  Sterimol/B2: 2.81921  Sterimol/B3: 5.0649
  Sterimol/B4: 10.0056  Sterimol/L: 21.9239 
 
 Surface and Volume Properties
  Accessible surface: 791.461  Positive charged surface: 427.494  Negative charged surface: 358.693  Volume: 436.375
  Hydrophobic surface: 638.799  Hydrophilic surface: 152.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.