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CHEMBRIDGE-ZINC02961094

 MMsINC code: MMs00743672
Type: Neutral
Formula: C13H19IN2O
SMILES:   Ic1ccc(cc1)C(=O)NCC(CN(C)C)C
InChI:   InChI=1/C13H19IN2O/c1-10(9-16(2)3)8-15-13(17)11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,15,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.212 g/mol  logS: -2.82396  SlogP: 2.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531704  Sterimol/B1: 2.26664  Sterimol/B2: 3.39746  Sterimol/B3: 4.77173
  Sterimol/B4: 5.06144  Sterimol/L: 17.5145 
 
 Surface and Volume Properties
  Accessible surface: 531.07  Positive charged surface: 322.664  Negative charged surface: 208.406  Volume: 272.875
  Hydrophobic surface: 472.966  Hydrophilic surface: 58.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00743673
CHEMBRIDGE-ZINC02961094