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PUBCHEM-ZINC03676631

 MMsINC code: MMs03038911
Type: Neutral
Formula: C18H18IN3O
SMILES:   Ic1c([nH]nc1N)-c1cc(C)c(cc1OCc1ccccc1)C
InChI:   InChI=1/C18H18IN3O/c1-11-8-14(17-16(19)18(20)22-21-17)15(9-12(11)2)23-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H3,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.266 g/mol  logS: -6.00588  SlogP: 4.72574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10298  Sterimol/B1: 3.79829  Sterimol/B2: 4.77246  Sterimol/B3: 4.87932
  Sterimol/B4: 6.8862  Sterimol/L: 14.9974 
 
 Surface and Volume Properties
  Accessible surface: 587.326  Positive charged surface: 334.809  Negative charged surface: 252.516  Volume: 328.375
  Hydrophobic surface: 449.491  Hydrophilic surface: 137.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.