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PUBCHEM-ZINC06381381

 MMsINC code: MMs03695763
Type: Ionized
Formula: C25H41N3O+2
SMILES:   O=C(NCC(CCC)(CC[NH+](C)C)c1c2c(ccc1)cccc2)C[NH+](CC)CC
InChI:   InChI=1/C25H39N3O/c1-6-16-25(17-18-27(4)5,20-26-24(29)19-28(7-2)8-3)23-15-11-13-21-12-9-10-14-22(21)23/h9-15H,6-8,16-20H2,1-5H3,(H,26,29)/p+2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.623 g/mol  logS: -5.18032  SlogP: 1.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167489  Sterimol/B1: 2.4821  Sterimol/B2: 2.548  Sterimol/B3: 7.23308
  Sterimol/B4: 10.9305  Sterimol/L: 17.3619 
 
 Surface and Volume Properties
  Accessible surface: 739.72  Positive charged surface: 568.187  Negative charged surface: 168.174  Volume: 453.875
  Hydrophobic surface: 593.504  Hydrophilic surface: 146.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03695762
PUBCHEM-ZINC06381381