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AURORAFEINCHEMIE-ZINC02126530

 MMsINC code: MMs00451033
Type: Ionized
Formula: C19H26N3O+
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)C[NH+]1CCCCC1C
InChI:   InChI=1/C19H25N3O/c1-14-6-4-5-10-21(14)13-19(23)22-11-9-18-16(12-22)15-7-2-3-8-17(15)20-18/h2-3,7-8,14,20H,4-6,9-13H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -3.00657  SlogP: 1.77627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892607  Sterimol/B1: 2.38761  Sterimol/B2: 3.08545  Sterimol/B3: 4.88677
  Sterimol/B4: 5.71032  Sterimol/L: 17.1655 
 
 Surface and Volume Properties
  Accessible surface: 585.882  Positive charged surface: 429.212  Negative charged surface: 150.412  Volume: 325
  Hydrophobic surface: 500.54  Hydrophilic surface: 85.342
 
 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:


MMs00451032
AURORAFEINCHEMIE-ZINC02126530