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CHEMDIV-ZINC06721287

 MMsINC code: MMs01000816
Type: Neutral
Formula: C25H34N4+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1C(CC)CC)Cc1cc2[nH+]c([nH]c2cc1)C(CC)CC
InChI:   InChI=1/C25H32N4/c1-5-18(6-2)24-26-20-11-9-16(14-22(20)28-24)13-17-10-12-21-23(15-17)29-25(27-21)19(7-3)8-4/h9-12,14-15,18-19H,5-8,13H2,1-4H3,(H,26,28)(H,27,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.575 g/mol  logS: -7.14442  SlogP: 5.67537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592245  Sterimol/B1: 2.50136  Sterimol/B2: 4.54367  Sterimol/B3: 4.89949
  Sterimol/B4: 8.79087  Sterimol/L: 21.7219 
 
 Surface and Volume Properties
  Accessible surface: 754.384  Positive charged surface: 556.432  Negative charged surface: 197.952  Volume: 426.5
  Hydrophobic surface: 567.151  Hydrophilic surface: 187.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules


MMs01000817
CHEMDIV-ZINC06721287