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FDA-ZINC00968273

 MMsINC code: MMs01725398
Type: Ionized
Formula: C20H32NO+
SMILES:   OC(CC[NH+]1CCCCC1)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.482 g/mol  logS: -4.15969  SlogP: 3.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982182  Sterimol/B1: 2.5483  Sterimol/B2: 3.55429  Sterimol/B3: 4.1183
  Sterimol/B4: 9.81767  Sterimol/L: 15.1706 
 
 Surface and Volume Properties
  Accessible surface: 585.926  Positive charged surface: 463.327  Negative charged surface: 122.598  Volume: 338.75
  Hydrophobic surface: 545.921  Hydrophilic surface: 40.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01725397
FDA-ZINC00968273