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PUBCHEM-ZINC05140428

 MMsINC code: MMs03212164
Type: Ionized
Formula: C19H24IN2+
SMILES:   Ic1cc2CCc3c(N(c2cc1)CCC[NH+](C)C)cccc3
InChI:   InChI=1/C19H23IN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-14-17(20)10-11-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.319 g/mol  logS: -4.42184  SlogP: 3.06244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22008  Sterimol/B1: 3.10256  Sterimol/B2: 5.3138  Sterimol/B3: 5.96477
  Sterimol/B4: 7.76421  Sterimol/L: 14.5958 
 
 Surface and Volume Properties
  Accessible surface: 600.665  Positive charged surface: 381.4  Negative charged surface: 219.265  Volume: 344.5
  Hydrophobic surface: 540.412  Hydrophilic surface: 60.253
 
 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:


MMs03212163
PUBCHEM-ZINC05140428