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NCID-ZINC05551924

 MMsINC code: MMs02474469
Type: Neutral
Formula: C26H32ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCC3C4N(CCC3)CCCC4)c2cc1
InChI:   InChI=1/C26H32ClN3O/c1-31-20-10-12-23-22(17-20)26(21-11-9-19(27)16-24(21)29-23)28-13-4-6-18-7-5-15-30-14-3-2-8-25(18)30/h9-12,16-18,25H,2-8,13-15H2,1H3,(H,28,29)/t18-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.015 g/mol  logS: -6.08552  SlogP: 6.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846277  Sterimol/B1: 2.45699  Sterimol/B2: 3.85553  Sterimol/B3: 4.22114
  Sterimol/B4: 13.2547  Sterimol/L: 16.0565 
 
 Surface and Volume Properties
  Accessible surface: 733.075  Positive charged surface: 502.768  Negative charged surface: 221.8  Volume: 433.875
  Hydrophobic surface: 678.272  Hydrophilic surface: 54.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02474470
NCID-ZINC05551924