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PUBCHEM-ZINC05140428

 MMsINC code: MMs03212163
Type: Neutral
Formula: C19H23IN2
SMILES:   Ic1cc2CCc3c(N(c2cc1)CCCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.311 g/mol  logS: -4.44623  SlogP: 4.47954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238517  Sterimol/B1: 3.11717  Sterimol/B2: 5.47715  Sterimol/B3: 5.91308
  Sterimol/B4: 7.54992  Sterimol/L: 14.6238 
 
 Surface and Volume Properties
  Accessible surface: 594.226  Positive charged surface: 370.419  Negative charged surface: 223.807  Volume: 337.875
  Hydrophobic surface: 588.033  Hydrophilic surface: 6.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03212164
PUBCHEM-ZINC05140428