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CHEMDIV-ZINC00239335

 MMsINC code: MMs00845103
Type: Ionized
Formula: C19H26N3+
SMILES:   [NH+]1(CCN(CC1)Cc1ncccc1)Cc1ccc(cc1)CC
InChI:   InChI=1/C19H25N3/c1-2-17-6-8-18(9-7-17)15-21-11-13-22(14-12-21)16-19-5-3-4-10-20-19/h3-10H,2,11-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -2.93049  SlogP: 2.07747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670794  Sterimol/B1: 3.38015  Sterimol/B2: 3.83806  Sterimol/B3: 4.01689
  Sterimol/B4: 6.24227  Sterimol/L: 17.9832 
 
 Surface and Volume Properties
  Accessible surface: 598.071  Positive charged surface: 455.908  Negative charged surface: 142.163  Volume: 327.625
  Hydrophobic surface: 535.866  Hydrophilic surface: 62.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00845101
CHEMDIV-ZINC00239335