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PUBCHEM-ZINC05674806

 MMsINC code: MMs03343540
Type: Neutral
Formula: C20H25NO2
SMILES:   O(C(O)(c1ccccc1)c1ccccc1)C1CCCC1N(C)C
InChI:   InChI=1/C20H25NO2/c1-21(2)18-14-9-15-19(18)23-20(22,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-19,22H,9,14-15H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.77444  SlogP: 3.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264739  Sterimol/B1: 2.49628  Sterimol/B2: 5.23693  Sterimol/B3: 6.13338
  Sterimol/B4: 6.23324  Sterimol/L: 13.2517 
 
 Surface and Volume Properties
  Accessible surface: 546.263  Positive charged surface: 382.482  Negative charged surface: 163.781  Volume: 326.875
  Hydrophobic surface: 524.147  Hydrophilic surface: 22.116
 
 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


MMs03343541
PUBCHEM-ZINC05674806