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NCID-ZINC05432152

 MMsINC code: MMs02461261
Type: Neutral
Formula: C19H29NO2
SMILES:   O(C)c1ccc(cc1)C(N1CCCCC1)C1CCCCC1O
InChI:   InChI=1/C19H29NO2/c1-22-16-11-9-15(10-12-16)19(20-13-5-2-6-14-20)17-7-3-4-8-18(17)21/h9-12,17-19,21H,2-8,13-14H2,1H3/t17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.446 g/mol  logS: -3.20402  SlogP: 3.8688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260014  Sterimol/B1: 2.931  Sterimol/B2: 3.41945  Sterimol/B3: 5.13878
  Sterimol/B4: 8.82022  Sterimol/L: 13.7806 
 
 Surface and Volume Properties
  Accessible surface: 547.675  Positive charged surface: 440.648  Negative charged surface: 107.028  Volume: 319.25
  Hydrophobic surface: 499.912  Hydrophilic surface: 47.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02461262
NCID-ZINC05432152