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NCID-ZINC01734004

 MMsINC code: MMs02356405
Type: Tautomer
Formula: C15H30N3+3
SMILES:   [NH+](Cc1ccccc1)(CC[NH+](C)C)CC[NH+](C)C
InChI:   InChI=1/C15H27N3/c1-16(2)10-12-18(13-11-17(3)4)14-15-8-6-5-7-9-15/h5-9H,10-14H2,1-4H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.426 g/mol  logS: -0.97894  SlogP: -2.3731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115669  Sterimol/B1: 3.25614  Sterimol/B2: 3.73369  Sterimol/B3: 4.00555
  Sterimol/B4: 8.8865  Sterimol/L: 13.8725 
 
 Surface and Volume Properties
  Accessible surface: 566.355  Positive charged surface: 487.933  Negative charged surface: 78.4226  Volume: 302.375
  Hydrophobic surface: 437.916  Hydrophilic surface: 128.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs02356404
NCID-ZINC01734004