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PUBCHEM-ZINC03689229

 MMsINC code: MMs03042955
Type: Ionized
Formula: C26H38N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccc(N(CC)CC)cc1)c(ccc2)C(CC)C
InChI:   InChI=1/C26H37N3/c1-5-19(4)22-12-10-13-24-23(11-8-9-18-27)25(28-26(22)24)20-14-16-21(17-15-20)29(6-2)7-3/h10,12-17,19,28H,5-9,11,18,27H2,1-4H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.611 g/mol  logS: -6.46346  SlogP: 5.75917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102569  Sterimol/B1: 2.79323  Sterimol/B2: 3.97321  Sterimol/B3: 4.76868
  Sterimol/B4: 10.9025  Sterimol/L: 16.2486 
 
 Surface and Volume Properties
  Accessible surface: 771.793  Positive charged surface: 590.784  Negative charged surface: 176.359  Volume: 441.625
  Hydrophobic surface: 585.583  Hydrophilic surface: 186.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03042954
PUBCHEM-ZINC03689229