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ASINEX-ZINC04716296

 MMsINC code: MMs00364564
Type: Ionized
Formula: C20H34NO2+
SMILES:   O(CCC)c1ccc(cc1)C(O)(CCC)CC[NH+]1CCCCC1
InChI:   InChI=1/C20H33NO2/c1-3-12-20(22,13-16-21-14-6-5-7-15-21)18-8-10-19(11-9-18)23-17-4-2/h8-11,22H,3-7,12-17H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.497 g/mol  logS: -3.60888  SlogP: 3.2335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622635  Sterimol/B1: 2.35123  Sterimol/B2: 2.51662  Sterimol/B3: 4.94467
  Sterimol/B4: 10.2185  Sterimol/L: 18.9173 
 
 Surface and Volume Properties
  Accessible surface: 655.372  Positive charged surface: 517.874  Negative charged surface: 137.497  Volume: 360.75
  Hydrophobic surface: 561.008  Hydrophilic surface: 94.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00364563
ASINEX-ZINC04716296