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PUBCHEM-ZINC02000252

 MMsINC code: MMs02842585
Type: Neutral
Formula: C20H25NO2
SMILES:   O(C(C(CN(C)C)C)(c1ccccc1)c1ccccc1)C(=O)C
InChI:   InChI=1/C20H25NO2/c1-16(15-21(3)4)20(23-17(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16H,15H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.8433  SlogP: 4.0025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.502306  Sterimol/B1: 2.47098  Sterimol/B2: 4.10763  Sterimol/B3: 6.71227
  Sterimol/B4: 7.93292  Sterimol/L: 13.3836 
 
 Surface and Volume Properties
  Accessible surface: 549.198  Positive charged surface: 370.322  Negative charged surface: 178.876  Volume: 324.75
  Hydrophobic surface: 523.7  Hydrophilic surface: 25.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02842586
PUBCHEM-ZINC02000252