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CHEMSTAR-ZINC02039001

 MMsINC code: MMs01079733
Type: Neutral
Formula: C12H16N2O
SMILES:   O(C)c1cc2c([nH]cc2CCNC)cc1
InChI:   InChI=1/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.52713  SlogP: 1.93837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580621  Sterimol/B1: 2.22923  Sterimol/B2: 3.10575  Sterimol/B3: 3.98259
  Sterimol/B4: 6.62884  Sterimol/L: 13.3769 
 
 Surface and Volume Properties
  Accessible surface: 440.772  Positive charged surface: 345.622  Negative charged surface: 90.8612  Volume: 216.625
  Hydrophobic surface: 359.629  Hydrophilic surface: 81.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01079734
CHEMSTAR-ZINC02039001