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ASINEX-ZINC02903020

 MMsINC code: MMs00280751
Type: Ionized
Formula: C19H26NO3+
SMILES:   O(C)c1c(C)c(OC)ccc1C[NH2+]CCc1ccccc1OC
InChI:   InChI=1/C19H25NO3/c1-14-17(21-2)10-9-16(19(14)23-4)13-20-12-11-15-7-5-6-8-18(15)22-3/h5-10,20H,11-13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.421 g/mol  logS: -3.24197  SlogP: 2.59329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509684  Sterimol/B1: 2.25948  Sterimol/B2: 3.11278  Sterimol/B3: 4.77309
  Sterimol/B4: 6.02945  Sterimol/L: 18.8459 
 
 Surface and Volume Properties
  Accessible surface: 610.532  Positive charged surface: 480.028  Negative charged surface: 130.505  Volume: 334.875
  Hydrophobic surface: 580.898  Hydrophilic surface: 29.634
 
 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:


MMs00280750
ASINEX-ZINC02903020