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ENAMINE-ZINC05578633

 MMsINC code: MMs01625474
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9442 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: 0.0358803  Sterimol/B1: 2.0839  Sterimol/B2: 2.91186  Sterimol/B3: 4.37057
  Sterimol/B4: 7.16738  Sterimol/L: 19.0838 
 
 Surface and Volume Properties
  Accessible surface: 618.446  Positive charged surface: 399.204  Negative charged surface: 219.242  Volume: 320.125
  Hydrophobic surface: 543.396  Hydrophilic surface: 75.05
 
 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


MMs01625475
ENAMINE-ZINC05578633