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MAYBRIDGE-ZINC00172846

 MMsINC code: MMs02146868
Type: Neutral
Formula: C12H15IN2O
SMILES:   Ic1ccc(NC(=O)CN2CCCC2)cc1
InChI:   InChI=1/C12H15IN2O/c13-10-3-5-11(6-4-10)14-12(16)9-15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.169 g/mol  logS: -3.02876  SlogP: 2.3255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623252  Sterimol/B1: 2.43188  Sterimol/B2: 2.70658  Sterimol/B3: 3.82767
  Sterimol/B4: 5.12818  Sterimol/L: 16.1457 
 
 Surface and Volume Properties
  Accessible surface: 487.647  Positive charged surface: 287.587  Negative charged surface: 200.061  Volume: 242.625
  Hydrophobic surface: 446.305  Hydrophilic surface: 41.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02146869
MAYBRIDGE-ZINC00172846