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ASINEX-ZINC00863131

 MMsINC code: MMs00198288
Type: Neutral
Formula: C14H16INO2
SMILES:   IC=1C(Oc2c(ccc(N(CC)CC)c2)C=1C)=O
InChI:   InChI=1/C14H16INO2/c1-4-16(5-2)10-6-7-11-9(3)13(15)14(17)18-12(11)8-10/h6-8H,4-5H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.191 g/mol  logS: -5.2436  SlogP: 3.7267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627319  Sterimol/B1: 2.17901  Sterimol/B2: 2.37757  Sterimol/B3: 4.09344
  Sterimol/B4: 6.841  Sterimol/L: 13.9592 
 
 Surface and Volume Properties
  Accessible surface: 497.262  Positive charged surface: 264.894  Negative charged surface: 232.368  Volume: 267.625
  Hydrophobic surface: 378.746  Hydrophilic surface: 118.516
 
 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: no related molecules available.