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NANOSIN-ZINC04645040

 MMsINC code: MMs02208746
Type: Neutral
Formula: C13H18N2O
SMILES:   OC(CNC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H18N2O/c1-9(2)14-8-13(16)11-7-15-12-6-4-3-5-10(11)12/h3-7,9,13-16H,8H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.86716  SlogP: 2.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709431  Sterimol/B1: 3.28226  Sterimol/B2: 3.39867  Sterimol/B3: 3.43775
  Sterimol/B4: 5.94547  Sterimol/L: 13.5376 
 
 Surface and Volume Properties
  Accessible surface: 465.376  Positive charged surface: 295.519  Negative charged surface: 165.273  Volume: 229.875
  Hydrophobic surface: 325.602  Hydrophilic surface: 139.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02208747
NANOSIN-ZINC04645040