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CHEMDIV-ZINC02311161

 MMsINC code: MMs00873630
Type: Ionized
Formula: C19H28NO2+
SMILES:   O(Cc1ccccc1)CCCOCC#CC[NH+]1CCCCC1
InChI:   InChI=1/C19H27NO2/c1-3-10-19(11-4-1)18-22-17-9-16-21-15-8-7-14-20-12-5-2-6-13-20/h1,3-4,10-11H,2,5-6,9,12-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.438 g/mol  logS: -3.40138  SlogP: 1.94851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044185  Sterimol/B1: 2.33668  Sterimol/B2: 3.49296  Sterimol/B3: 4.59106
  Sterimol/B4: 7.75275  Sterimol/L: 19.7928 
 
 Surface and Volume Properties
  Accessible surface: 672.602  Positive charged surface: 511.86  Negative charged surface: 160.741  Volume: 337.125
  Hydrophobic surface: 586.378  Hydrophilic surface: 86.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00873629
CHEMDIV-ZINC02311161