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PUBCHEM-ZINC03645474

 MMsINC code: MMs03032661
Type: Ionized
Formula: C17H21N2+
SMILES:   [NH+](CCN1c2c(Cc3c1cccc3)cccc2)(C)C
InChI:   InChI=1/C17H20N2/c1-18(2)11-12-19-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)19/h3-10H,11-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.369 g/mol  logS: -3.16708  SlogP: 1.87337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705918  Sterimol/B1: 2.21605  Sterimol/B2: 4.30443  Sterimol/B3: 5.3225
  Sterimol/B4: 7.02621  Sterimol/L: 12.5597 
 
 Surface and Volume Properties
  Accessible surface: 497.812  Positive charged surface: 364.821  Negative charged surface: 132.991  Volume: 277.625
  Hydrophobic surface: 438.387  Hydrophilic surface: 59.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03032660
PUBCHEM-ZINC03645474