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PUBCHEM-ZINC05469094

 MMsINC code: MMs03278673
Type: Neutral
Formula: C16H23IN2O
SMILES:   Ic1ccc(NC(=O)NCC2CC(CC)C2(C)C)cc1
InChI:   InChI=1/C16H23IN2O/c1-4-11-9-12(16(11,2)3)10-18-15(20)19-14-7-5-13(17)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3,(H2,18,19,20)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.277 g/mol  logS: -5.62452  SlogP: 4.485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782697  Sterimol/B1: 2.0543  Sterimol/B2: 3.02196  Sterimol/B3: 4.52864
  Sterimol/B4: 6.77298  Sterimol/L: 18.3735 
 
 Surface and Volume Properties
  Accessible surface: 582.183  Positive charged surface: 286.056  Negative charged surface: 242.21  Volume: 312.125
  Hydrophobic surface: 463.395  Hydrophilic surface: 118.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.