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IBS-ZINC05086229

 MMsINC code: MMs01921598
Type: Ionized
Formula: C19H26N3O+
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)C[NH+]1CCCCC1
InChI:   InChI=1/C19H25N3O/c1-14-5-6-17-15(11-14)16-12-22(10-7-18(16)20-17)19(23)13-21-8-3-2-4-9-21/h5-6,11,20H,2-4,7-10,12-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -3.15328  SlogP: 1.69619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707586  Sterimol/B1: 2.30475  Sterimol/B2: 3.36923  Sterimol/B3: 4.3236
  Sterimol/B4: 7.8293  Sterimol/L: 17.3166 
 
 Surface and Volume Properties
  Accessible surface: 589.044  Positive charged surface: 450.818  Negative charged surface: 133.453  Volume: 324.125
  Hydrophobic surface: 512.708  Hydrophilic surface: 76.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01921597
IBS-ZINC05086229