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PUBCHEM-ZINC03634045

 MMsINC code: MMs03028670
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CCN(C)C)c1ccc(cc1)C(C(C)c1ccc(O)cc1)C
InChI:   InChI=1/C20H27NO2/c1-15(17-5-9-19(22)10-6-17)16(2)18-7-11-20(12-8-18)23-14-13-21(3)4/h5-12,15-16,22H,13-14H2,1-4H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.49294  SlogP: 4.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630644  Sterimol/B1: 2.10551  Sterimol/B2: 3.09354  Sterimol/B3: 4.71485
  Sterimol/B4: 5.52386  Sterimol/L: 19.6559 
 
 Surface and Volume Properties
  Accessible surface: 612.653  Positive charged surface: 450.935  Negative charged surface: 161.717  Volume: 338.625
  Hydrophobic surface: 517.854  Hydrophilic surface: 94.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03028671
PUBCHEM-ZINC03634045