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NCID-ZINC04416436

 MMsINC code: MMs02386240
Type: Neutral
Formula: C28H32ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC(CCN(CC)CC)c3ccccc3)c2cc1
InChI:   InChI=1/C28H32ClN3O/c1-4-32(5-2)16-15-21(20-9-7-6-8-10-20)19-30-28-24-13-11-22(29)17-27(24)31-26-14-12-23(33-3)18-25(26)28/h6-14,17-18,21H,4-5,15-16,19H2,1-3H3,(H,30,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.037 g/mol  logS: -6.85924  SlogP: 6.9776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124656  Sterimol/B1: 4.29844  Sterimol/B2: 6.02545  Sterimol/B3: 7.2296
  Sterimol/B4: 8.51271  Sterimol/L: 16.4606 
 
 Surface and Volume Properties
  Accessible surface: 767  Positive charged surface: 497.083  Negative charged surface: 261.745  Volume: 464.875
  Hydrophobic surface: 680.209  Hydrophilic surface: 86.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02386241
NCID-ZINC04416436