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ASINEX-ZINC00793218

 MMsINC code: MMs00165735
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)c1cc(N)c(N2CCC(CC2)C)cc1
InChI:   InChI=1/C13H18N2O2/c1-9-4-6-15(7-5-9)12-3-2-10(13(16)17)8-11(12)14/h2-3,8-9H,4-7,14H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -2.27194  SlogP: 2.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844019  Sterimol/B1: 3.54418  Sterimol/B2: 3.60665  Sterimol/B3: 3.63374
  Sterimol/B4: 4.85297  Sterimol/L: 14.6377 
 
 Surface and Volume Properties
  Accessible surface: 452.265  Positive charged surface: 326.223  Negative charged surface: 126.042  Volume: 233.125
  Hydrophobic surface: 276.117  Hydrophilic surface: 176.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00165736
ASINEX-ZINC00793218