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ASINEX-ZINC00172087

 MMsINC code: MMs00084018
Type: Ionized
Formula: C17H22NO3+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]Cc1ccccc1OC
InChI:   InChI=1/C17H21NO3/c1-19-15-9-8-14(17(10-15)21-3)12-18-11-13-6-4-5-7-16(13)20-2/h4-10,18H,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -3.02003  SlogP: 2.5088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131625  Sterimol/B1: 3.17212  Sterimol/B2: 4.18551  Sterimol/B3: 4.6977
  Sterimol/B4: 5.72135  Sterimol/L: 16.4668 
 
 Surface and Volume Properties
  Accessible surface: 574.717  Positive charged surface: 451.189  Negative charged surface: 123.528  Volume: 299.375
  Hydrophobic surface: 554.938  Hydrophilic surface: 19.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00084017
ASINEX-ZINC00172087