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PUBCHEM-ZINC05599849

 MMsINC code: MMs03319924
Type: Ionized
Formula: C19H30NO+
SMILES:   OC1CCC[NH+](C)C1C(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H29NO/c1-20-14-8-13-17(21)19(20)18(15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2,4-5,9-10,16-19,21H,3,6-8,11-14H2,1H3/p+1/t17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.455 g/mol  logS: -4.31908  SlogP: 2.3885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28562  Sterimol/B1: 2.09316  Sterimol/B2: 5.21462  Sterimol/B3: 6.56077
  Sterimol/B4: 6.63435  Sterimol/L: 12.5669 
 
 Surface and Volume Properties
  Accessible surface: 535.965  Positive charged surface: 430.339  Negative charged surface: 105.627  Volume: 324.5
  Hydrophobic surface: 480.417  Hydrophilic surface: 55.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03319923
PUBCHEM-ZINC05599849