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FDA-ZINC00000363

 MMsINC code: MMs01724765
Type: Ionized
Formula: C20H34N2O+2
SMILES:   OC(C[NH+]1CC[N+](CC1)(C)C)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.505 g/mol  logS: -3.12012  SlogP: 1.7409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117105  Sterimol/B1: 3.4114  Sterimol/B2: 4.10755  Sterimol/B3: 5.01699
  Sterimol/B4: 6.72889  Sterimol/L: 15.6171 
 
 Surface and Volume Properties
  Accessible surface: 586.578  Positive charged surface: 493.666  Negative charged surface: 92.9124  Volume: 354.375
  Hydrophobic surface: 511.771  Hydrophilic surface: 74.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01724764
FDA-ZINC00000363