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PUBCHEM-ZINC05141522

 MMsINC code: MMs03213158
Type: Ionized
Formula: C19H25N2+
SMILES:   [NH+](C(CN1c2c(CCc3c1cccc3)cccc2)C)(C)C
InChI:   InChI=1/C19H24N2/c1-15(20(2)3)14-21-18-10-6-4-8-16(18)12-13-17-9-5-7-11-19(17)21/h4-11,15H,12-14H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -3.55576  SlogP: 2.45624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.427879  Sterimol/B1: 2.30995  Sterimol/B2: 3.37202  Sterimol/B3: 5.31046
  Sterimol/B4: 9.04341  Sterimol/L: 11.5513 
 
 Surface and Volume Properties
  Accessible surface: 516.601  Positive charged surface: 365.726  Negative charged surface: 150.875  Volume: 311.25
  Hydrophobic surface: 462.838  Hydrophilic surface: 53.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03213157
PUBCHEM-ZINC05141522