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PUBCHEM-ZINC05044974

 MMsINC code: MMs03192740
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CC(NC(C)C)COCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H27NO2/c1-16(2)21-19(14-22-13-18-7-5-4-6-8-18)15-23-20-11-9-17(3)10-12-20/h4-12,16,19,21H,13-15H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.24108  SlogP: 4.22362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518972  Sterimol/B1: 3.40861  Sterimol/B2: 3.47122  Sterimol/B3: 4.01721
  Sterimol/B4: 5.74575  Sterimol/L: 19.5017 
 
 Surface and Volume Properties
  Accessible surface: 633.918  Positive charged surface: 423.597  Negative charged surface: 210.321  Volume: 340.125
  Hydrophobic surface: 578.566  Hydrophilic surface: 55.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03192741
PUBCHEM-ZINC05044974