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ASINEX-ZINC04298812

 MMsINC code: MMs00323429
Type: Neutral
Formula: C13H18N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)NC1CCNCC1
InChI:   InChI=1/C13H18N2O2/c1-17-12-4-2-3-10(9-12)13(16)15-11-5-7-14-8-6-11/h2-4,9,11,14H,5-8H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.90071  SlogP: 1.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439967  Sterimol/B1: 2.70961  Sterimol/B2: 3.00379  Sterimol/B3: 3.37451
  Sterimol/B4: 4.94834  Sterimol/L: 15.5497 
 
 Surface and Volume Properties
  Accessible surface: 474.408  Positive charged surface: 358.664  Negative charged surface: 115.744  Volume: 237.625
  Hydrophobic surface: 400.557  Hydrophilic surface: 73.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00323430
ASINEX-ZINC04298812