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ASINEX-ZINC02807150

 MMsINC code: MMs00278188
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(CC)c1ccc(cc1)C(=O)NCCCN(C)C
InChI:   InChI=1/C14H22N2O2/c1-4-18-13-8-6-12(7-9-13)14(17)15-10-5-11-16(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -2.00826  SlogP: 1.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184861  Sterimol/B1: 2.67902  Sterimol/B2: 2.86739  Sterimol/B3: 3.28431
  Sterimol/B4: 6.21616  Sterimol/L: 18.219 
 
 Surface and Volume Properties
  Accessible surface: 542.166  Positive charged surface: 415.378  Negative charged surface: 126.787  Volume: 266
  Hydrophobic surface: 465.275  Hydrophilic surface: 76.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00278189
ASINEX-ZINC02807150