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ASINEX-ZINC03865296

 MMsINC code: MMs00290737
Type: Ionized
Formula: C19H30NO2+
SMILES:   O(CC(O)C[NH+]1C(CCCC1C)C)c1ccccc1CC=C
InChI:   InChI=1/C19H29NO2/c1-4-8-17-11-5-6-12-19(17)22-14-18(21)13-20-15(2)9-7-10-16(20)3/h4-6,11-12,15-16,18,21H,1,7-10,13-14H2,2-3H3/p+1/t15-,16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.454 g/mol  logS: -3.67295  SlogP: 2.00057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738951  Sterimol/B1: 2.17244  Sterimol/B2: 4.3531  Sterimol/B3: 5.6295
  Sterimol/B4: 6.29018  Sterimol/L: 15.8706 
 
 Surface and Volume Properties
  Accessible surface: 610.86  Positive charged surface: 435.314  Negative charged surface: 175.546  Volume: 339.75
  Hydrophobic surface: 500.528  Hydrophilic surface: 110.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00290736
ASINEX-ZINC03865296