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ASINEX-ZINC00000809

 MMsINC code: MMs00059223
Type: Neutral
Formula: C14H22N2O3
SMILES:   O(C)c1c(OC)c(OC)ccc1CN1CCNCC1
InChI:   InChI=1/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -1.32325  SlogP: 1.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196485  Sterimol/B1: 2.87083  Sterimol/B2: 3.16272  Sterimol/B3: 5.13175
  Sterimol/B4: 6.49686  Sterimol/L: 14.2587 
 
 Surface and Volume Properties
  Accessible surface: 504.407  Positive charged surface: 451.046  Negative charged surface: 53.3612  Volume: 270.75
  Hydrophobic surface: 452.133  Hydrophilic surface: 52.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00059224
ASINEX-ZINC00000809