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PUBCHEM-ZINC05863749

 MMsINC code: MMs03422988
Type: Ionized
Formula: C18H31NOP+
SMILES:   P(=O)(C(CC[NH+]1CCCCC1)c1ccccc1)(CC)CC
InChI:   InChI=1/C18H30NOP/c1-3-21(20,4-2)18(17-11-7-5-8-12-17)13-16-19-14-9-6-10-15-19/h5,7-8,11-12,18H,3-4,6,9-10,13-16H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.426 g/mol  logS: -2.354  SlogP: 2.6148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218895  Sterimol/B1: 2.49444  Sterimol/B2: 4.7645  Sterimol/B3: 5.77584
  Sterimol/B4: 7.3435  Sterimol/L: 14.2933 
 
 Surface and Volume Properties
  Accessible surface: 582.411  Positive charged surface: 428.17  Negative charged surface: 154.241  Volume: 339.125
  Hydrophobic surface: 507.227  Hydrophilic surface: 75.184
 
 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:


MMs03422987
PUBCHEM-ZINC05863749