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PUBCHEM-ZINC05830777

 MMsINC code: MMs03405480
Type: Neutral
Formula: C21H27NO2
SMILES:   O(C(=O)C(CCN1CCCCC1)c1c2c(ccc1)cccc2)CC
InChI:   InChI=1/C21H27NO2/c1-2-24-21(23)20(13-16-22-14-6-3-7-15-22)19-12-8-10-17-9-4-5-11-18(17)19/h4-5,8-12,20H,2-3,6-7,13-16H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -4.76154  SlogP: 4.3625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137659  Sterimol/B1: 2.54185  Sterimol/B2: 4.5578  Sterimol/B3: 5.44527
  Sterimol/B4: 9.08435  Sterimol/L: 15.0993 
 
 Surface and Volume Properties
  Accessible surface: 625.547  Positive charged surface: 440.28  Negative charged surface: 176.719  Volume: 340.625
  Hydrophobic surface: 581.392  Hydrophilic surface: 44.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03405481
PUBCHEM-ZINC05830777