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PUBCHEM-ZINC06419048

 MMsINC code: MMs03720324
Type: Ionized
Formula: C19H26N3+
SMILES:   [NH+]1(CCNCC1)C(c1cc(ccc1)C)c1ncc(cc1)CC
InChI:   InChI=1/C19H25N3/c1-3-16-7-8-18(21-14-16)19(22-11-9-20-10-12-22)17-6-4-5-15(2)13-17/h4-8,13-14,19-20H,3,9-12H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -2.96001  SlogP: 1.62539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138449  Sterimol/B1: 3.28752  Sterimol/B2: 4.62285  Sterimol/B3: 4.73944
  Sterimol/B4: 7.03085  Sterimol/L: 15.4246 
 
 Surface and Volume Properties
  Accessible surface: 584.375  Positive charged surface: 444.592  Negative charged surface: 139.783  Volume: 323.875
  Hydrophobic surface: 519.308  Hydrophilic surface: 65.067
 
 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:


MMs03720323
PUBCHEM-ZINC06419048