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ASINEX-ZINC00785812

 MMsINC code: MMs00163696
Type: Ionized
Formula: C19H31N2O3+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)N(CC)CC
InChI:   InChI=1/C19H30N2O3/c1-5-21(6-2)19(22)15-9-11-20(12-10-15)14-16-7-8-17(23-3)13-18(16)24-4/h7-8,13,15H,5-6,9-12,14H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -2.36256  SlogP: 1.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102253  Sterimol/B1: 3.87249  Sterimol/B2: 4.1951  Sterimol/B3: 4.66383
  Sterimol/B4: 5.79133  Sterimol/L: 18.5488 
 
 Surface and Volume Properties
  Accessible surface: 635.51  Positive charged surface: 515.718  Negative charged surface: 119.792  Volume: 358.375
  Hydrophobic surface: 546.751  Hydrophilic surface: 88.759
 
 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:


MMs00163695
ASINEX-ZINC00785812