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PUBCHEM-ZINC06824478

 MMsINC code: MMs03868917
Type: Neutral
Formula: C20H25NO
SMILES:   OCC(N1C(CCCC1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-16-9-8-14-19(17-10-4-2-5-11-17)21(16)20(15-22)18-12-6-3-7-13-18/h2-7,10-13,16,19-20,22H,8-9,14-15H2,1H3/t16-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.90305  SlogP: 4.5267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261675  Sterimol/B1: 2.48229  Sterimol/B2: 4.89604  Sterimol/B3: 4.92696
  Sterimol/B4: 5.45334  Sterimol/L: 12.0421 
 
 Surface and Volume Properties
  Accessible surface: 490.875  Positive charged surface: 366.191  Negative charged surface: 124.684  Volume: 308.5
  Hydrophobic surface: 439.106  Hydrophilic surface: 51.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03868918
PUBCHEM-ZINC06824478