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PUBCHEM-ZINC02006358

 MMsINC code: MMs02846491
Type: Neutral
Formula: C20H25NO2
SMILES:   O(C(Cc1ccccc1)(C(CN)C)c1ccccc1)C(=O)CC
InChI:   InChI=1/C20H25NO2/c1-3-19(22)23-20(16(2)15-21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16H,3,14-15,21H2,1-2H3/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.90001  SlogP: 3.98407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.309032  Sterimol/B1: 2.38117  Sterimol/B2: 4.60723  Sterimol/B3: 4.6655
  Sterimol/B4: 9.69478  Sterimol/L: 14.1788 
 
 Surface and Volume Properties
  Accessible surface: 550.321  Positive charged surface: 354.355  Negative charged surface: 195.967  Volume: 325.25
  Hydrophobic surface: 442.855  Hydrophilic surface: 107.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02846492
PUBCHEM-ZINC02006358