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PUBCHEM-ZINC03636388

 MMsINC code: MMs03029978
Type: Ionized
Formula: C19H30N3O+
SMILES:   O(CC[NH+](CCC)CCC)c1n(nc(c1)C)Cc1ccccc1
InChI:   InChI=1/C19H29N3O/c1-4-11-21(12-5-2)13-14-23-19-15-17(3)20-22(19)16-18-9-7-6-8-10-18/h6-10,15H,4-5,11-14,16H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -3.08932  SlogP: 2.58992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.379677  Sterimol/B1: 2.55474  Sterimol/B2: 4.07913  Sterimol/B3: 6.63773
  Sterimol/B4: 7.82078  Sterimol/L: 14.4181 
 
 Surface and Volume Properties
  Accessible surface: 582.091  Positive charged surface: 433.827  Negative charged surface: 148.264  Volume: 349.75
  Hydrophobic surface: 509.79  Hydrophilic surface: 72.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03029977
PUBCHEM-ZINC03636388