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IBS-ZINC04909589

 MMsINC code: MMs01907504
Type: Neutral
Formula: C23H27N2+
SMILES:   [nH+]1c(c([nH]c1C1CCCCC1)-c1cc(ccc1C)C)-c1ccccc1
InChI:   InChI=1/C23H26N2/c1-16-13-14-17(2)20(15-16)22-21(18-9-5-3-6-10-18)24-23(25-22)19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19H,4,7-8,11-12H2,1-2H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.483 g/mol  logS: -7.54236  SlogP: 5.82734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15648  Sterimol/B1: 2.35179  Sterimol/B2: 2.50535  Sterimol/B3: 6.22693
  Sterimol/B4: 10.8808  Sterimol/L: 14.5521 
 
 Surface and Volume Properties
  Accessible surface: 635.633  Positive charged surface: 449.403  Negative charged surface: 186.229  Volume: 360.5
  Hydrophobic surface: 602.255  Hydrophilic surface: 33.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01907505
IBS-ZINC04909589