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ASINEX-ZINC00000809

 MMsINC code: MMs00059224
Type: Ionized
Formula: C14H23N2O3+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH+]1CCNCC1
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -1.29886  SlogP: -0.0331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157482  Sterimol/B1: 2.36874  Sterimol/B2: 3.5188  Sterimol/B3: 4.29291
  Sterimol/B4: 6.92376  Sterimol/L: 14.55 
 
 Surface and Volume Properties
  Accessible surface: 511.752  Positive charged surface: 463.794  Negative charged surface: 47.9582  Volume: 277.75
  Hydrophobic surface: 451.672  Hydrophilic surface: 60.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00059223
ASINEX-ZINC00000809