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ENAMINE-ZINC05578626

 MMsINC code: MMs01625469
Type: Neutral
Formula: C19H25NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1cc(cc(c1)C)C
InChI:   InChI=1/C19H25NO2/c1-14-9-15(2)11-19(10-14)22-13-18(21)12-20-16(3)17-7-5-4-6-8-17/h4-11,16,18,20-21H,12-13H2,1-3H3/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.04261  SlogP: 3.48944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461617  Sterimol/B1: 1.9917  Sterimol/B2: 3.36518  Sterimol/B3: 4.29357
  Sterimol/B4: 7.10289  Sterimol/L: 18.9242 
 
 Surface and Volume Properties
  Accessible surface: 617.286  Positive charged surface: 395.54  Negative charged surface: 221.746  Volume: 322.25
  Hydrophobic surface: 544.368  Hydrophilic surface: 72.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01625470
ENAMINE-ZINC05578626