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NCID-ZINC01568218

 MMsINC code: MMs02229148
Type: Tautomer
Formula: C28H42N6+4
SMILES:   [nH+]1c2c(ccc3c2ccc2c3[nH+]c(cc2NCCC[NH+](C)C)C)c(NCCC[NH+](
C)C)cc1C
InChI:   InChI=1/C28H38N6/c1-19-17-25(29-13-7-15-33(3)4)23-11-10-22-21(27(23)31-19)9-12-24-26(18-20(2)32-28(22)24)30-14-8-16-34(5)6/h9-12,17-18H,7-8,13-16H2,1-6H3,(H,29,31)(H,30,32)/p+4

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.686 g/mol  logS: -4.7613  SlogP: 1.28424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104293  Sterimol/B1: 1.969  Sterimol/B2: 3.1821  Sterimol/B3: 3.36416
  Sterimol/B4: 11.4035  Sterimol/L: 26.5363 
 
 Surface and Volume Properties
  Accessible surface: 873.12  Positive charged surface: 711.664  Negative charged surface: 141.022  Volume: 499.25
  Hydrophobic surface: 692.006  Hydrophilic surface: 181.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  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: 0
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Parent related molecule:


MMs02229147
NCID-ZINC01568218