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NANOSIN-ZINC03895743

 MMsINC code: MMs02203156
Type: Neutral
Formula: C19H31NO
SMILES:   O(CCCCCC)c1ccccc1CNC1CCCCC1
InChI:   InChI=1/C19H31NO/c1-2-3-4-10-15-21-19-14-9-8-11-17(19)16-20-18-12-6-5-7-13-18/h8-9,11,14,18,20H,2-7,10,12-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.72154  SlogP: 5.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494618  Sterimol/B1: 3.26685  Sterimol/B2: 3.38362  Sterimol/B3: 3.66114
  Sterimol/B4: 9.73934  Sterimol/L: 16.2038 
 
 Surface and Volume Properties
  Accessible surface: 614.879  Positive charged surface: 472.293  Negative charged surface: 142.586  Volume: 330.625
  Hydrophobic surface: 577.569  Hydrophilic surface: 37.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02203157
NANOSIN-ZINC03895743