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PUBCHEM-ZINC03635590

MMsINC code: MMs03029601

Type: Ionized
Formula: C18H28N3O+
SMILES:   O(CCC[NH+](CC)CC)c1n(nc(c1)C)Cc1ccccc1
InChI:   InChI=1/C18H27N3O/c1-4-20(5-2)12-9-13-22-18-14-16(3)19-21(18)15-17-10-7-6-8-11-17/h6-8,10-11,14H,4-5,9,12-13,15H2,1-3H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -2.88755  SlogP: 2.19982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229555  Sterimol/B1: 3.48674  Sterimol/B2: 5.10067  Sterimol/B3: 6.07192
  Sterimol/B4: 6.9327  Sterimol/L: 13.6879 
 
 Surface and Volume Properties
  Accessible surface: 610.755  Positive charged surface: 442.561  Negative charged surface: 168.194  Volume: 333.625
  Hydrophobic surface: 528.169  Hydrophilic surface: 82.586
 
 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:


MMs03029600
PUBCHEM-ZINC03635590