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FDA-ZINC00001898

 MMsINC code: MMs01724916
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C1CCCC1
InChI:   InChI=1/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -4.07621  SlogP: 2.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564572  Sterimol/B1: 2.38289  Sterimol/B2: 4.81657  Sterimol/B3: 5.16902
  Sterimol/B4: 5.84948  Sterimol/L: 16.0866 
 
 Surface and Volume Properties
  Accessible surface: 590.066  Positive charged surface: 439.374  Negative charged surface: 150.692  Volume: 324.5
  Hydrophobic surface: 499.026  Hydrophilic surface: 91.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01724915
FDA-ZINC00001898