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PUBCHEM-ZINC05422147

 MMsINC code: MMs03264635
Type: Ionized
Formula: C26H41N4+
SMILES:   [NH+](CCCC(N=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)C)(CC)CC
InChI:   InChI=1/C26H40N4/c1-8-30(9-2)20-10-11-21(3)27-26(22-12-16-24(17-13-22)28(4)5)23-14-18-25(19-15-23)29(6)7/h12-19,21H,8-11,20H2,1-7H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.642 g/mol  logS: -4.66595  SlogP: 3.7494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229665  Sterimol/B1: 2.41551  Sterimol/B2: 5.79621  Sterimol/B3: 8.08461
  Sterimol/B4: 10.8103  Sterimol/L: 16.0613 
 
 Surface and Volume Properties
  Accessible surface: 806.702  Positive charged surface: 663.005  Negative charged surface: 143.697  Volume: 469.125
  Hydrophobic surface: 728.314  Hydrophilic surface: 78.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03264634
PUBCHEM-ZINC05422147