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PUBCHEM-ZINC06266740

 MMsINC code: MMs03647998
Type: Ionized
Formula: C18H24N3+
SMILES:   [NH+]1(CCNCC1)C(c1cc(ccc1C)C)c1cccnc1
InChI:   InChI=1/C18H23N3/c1-14-5-6-15(2)17(12-14)18(16-4-3-7-20-13-16)21-10-8-19-9-11-21/h3-7,12-13,18-19H,8-11H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.411 g/mol  logS: -2.60532  SlogP: 1.37144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39363  Sterimol/B1: 2.38954  Sterimol/B2: 4.24112  Sterimol/B3: 6.9607
  Sterimol/B4: 7.76739  Sterimol/L: 12.5423 
 
 Surface and Volume Properties
  Accessible surface: 535.442  Positive charged surface: 400.828  Negative charged surface: 134.614  Volume: 307
  Hydrophobic surface: 477.581  Hydrophilic surface: 57.861
 
 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:


MMs03647997
PUBCHEM-ZINC06266740