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ASINEX-ZINC05054711

 MMsINC code: MMs00440589
Type: Neutral
Formula: C15H22N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC1CCNCC1
InChI:   InChI=1/C15H22N2O4/c1-19-12-8-10(9-13(20-2)14(12)21-3)15(18)17-11-4-6-16-7-5-11/h8-9,11,16H,4-7H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.00147  SlogP: 1.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515049  Sterimol/B1: 2.12973  Sterimol/B2: 3.20478  Sterimol/B3: 3.40433
  Sterimol/B4: 9.33978  Sterimol/L: 15.7856 
 
 Surface and Volume Properties
  Accessible surface: 554.707  Positive charged surface: 473.736  Negative charged surface: 80.9714  Volume: 286
  Hydrophobic surface: 473.495  Hydrophilic surface: 81.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00440590
ASINEX-ZINC05054711