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NANOSIN-ZINC03151963

 MMsINC code: MMs02202844
Type: Neutral
Formula: C20H27NO
SMILES:   O(CCCCC)c1ccccc1CNC(C)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-3-4-10-15-22-20-14-9-8-13-19(20)16-21-17(2)18-11-6-5-7-12-18/h5-9,11-14,17,21H,3-4,10,15-16H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -4.83029  SlogP: 5.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989149  Sterimol/B1: 2.48809  Sterimol/B2: 4.01567  Sterimol/B3: 4.24173
  Sterimol/B4: 9.63565  Sterimol/L: 16.9373 
 
 Surface and Volume Properties
  Accessible surface: 622.909  Positive charged surface: 415.195  Negative charged surface: 207.714  Volume: 334.5
  Hydrophobic surface: 572.695  Hydrophilic surface: 50.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02202845
NANOSIN-ZINC03151963