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ASINEX-ZINC02466226

 MMsINC code: MMs00272008
Type: Tautomer
Formula: C20H26N2
SMILES:   n1(c2c(cc(cc2)CNC(CC)CC)c2c1cccc2)CC
InChI:   InChI=1/C20H26N2/c1-4-16(5-2)21-14-15-11-12-20-18(13-15)17-9-7-8-10-19(17)22(20)6-3/h7-13,16,21H,4-6,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -4.54114  SlogP: 5.6254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457933  Sterimol/B1: 2.45006  Sterimol/B2: 4.15423  Sterimol/B3: 4.24248
  Sterimol/B4: 6.29007  Sterimol/L: 15.6873 
 
 Surface and Volume Properties
  Accessible surface: 591.253  Positive charged surface: 385.193  Negative charged surface: 194.326  Volume: 326.25
  Hydrophobic surface: 509.695  Hydrophilic surface: 81.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00272007
ASINEX-ZINC02466226