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PUBCHEM-ZINC05762413

 MMsINC code: MMs03375778
Type: Neutral
Formula: C23H28ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC3CC(N(O)C3(C)C)(C)C)c2cc1
InChI:   InChI=1/C23H28ClN3O2/c1-22(2)12-14(23(3,4)27(22)28)13-25-21-17-8-6-15(24)10-20(17)26-19-9-7-16(29-5)11-18(19)21/h6-11,14,28H,12-13H2,1-5H3,(H,25,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.949 g/mol  logS: -5.70734  SlogP: 5.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107407  Sterimol/B1: 3.20082  Sterimol/B2: 5.55506  Sterimol/B3: 7.72564
  Sterimol/B4: 7.80632  Sterimol/L: 15.1152 
 
 Surface and Volume Properties
  Accessible surface: 668.206  Positive charged surface: 402.875  Negative charged surface: 257.636  Volume: 400.25
  Hydrophobic surface: 522.332  Hydrophilic surface: 145.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.