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PUBCHEM-ZINC06390510

 MMsINC code: MMs03702427
Type: Ionized
Formula: C19H26N3+
SMILES:   [NH+]1(CCNCC1)C(c1cc(ccc1C)C)c1ncc(cc1)C
InChI:   InChI=1/C19H25N3/c1-14-4-6-16(3)17(12-14)19(22-10-8-20-9-11-22)18-7-5-15(2)13-21-18/h4-7,12-13,19-20H,8-11H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -2.91871  SlogP: 1.67986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349775  Sterimol/B1: 2.24848  Sterimol/B2: 2.55182  Sterimol/B3: 7.19422
  Sterimol/B4: 9.93522  Sterimol/L: 12.4587 
 
 Surface and Volume Properties
  Accessible surface: 566.941  Positive charged surface: 421.279  Negative charged surface: 145.663  Volume: 324.375
  Hydrophobic surface: 524.536  Hydrophilic surface: 42.405
 
 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:


MMs03702426
PUBCHEM-ZINC06390510