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NCID-ZINC05432151

 MMsINC code: MMs02461260
Type: Ionized
Formula: C19H30NO2+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCCCC1)C1CCCCC1O
InChI:   InChI=1/C19H29NO2/c1-22-16-11-9-15(10-12-16)19(20-13-5-2-6-14-20)17-7-3-4-8-18(17)21/h9-12,17-19,21H,2-8,13-14H2,1H3/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)=50.4695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.454 g/mol  logS: -3.17963  SlogP: 2.4517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160234  Sterimol/B1: 3.72631  Sterimol/B2: 4.02128  Sterimol/B3: 4.42094
  Sterimol/B4: 8.15526  Sterimol/L: 14.9107 
 
 Surface and Volume Properties
  Accessible surface: 560.041  Positive charged surface: 459.846  Negative charged surface: 100.195  Volume: 327.5
  Hydrophobic surface: 515.799  Hydrophilic surface: 44.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02461259
NCID-ZINC05432151