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APOLLO-ZINC02390008

 MMsINC code: MMs00052216
Type: Neutral
Formula: C14H23IN2O
SMILES:   Ic1cc(CN(CCCN(C)C)C)c(O)c(c1)C
InChI:   InChI=1/C14H23IN2O/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3/h8-9,18H,5-7,10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.255 g/mol  logS: -2.14603  SlogP: 2.95512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713253  Sterimol/B1: 2.23705  Sterimol/B2: 3.03968  Sterimol/B3: 4.19294
  Sterimol/B4: 7.83441  Sterimol/L: 15.9874 
 
 Surface and Volume Properties
  Accessible surface: 559.394  Positive charged surface: 394.937  Negative charged surface: 164.457  Volume: 294
  Hydrophobic surface: 519.592  Hydrophilic surface: 39.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00052217
APOLLO-ZINC02390008