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ENAMINE-ZINC05073663

 MMsINC code: MMs01584006
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C21H29NO2/c1-15(2)21-11-10-20(12-16(21)3)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-12,15,17,19,22-23H,13-14H2,1-4H3/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.07305  SlogP: 4.30442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367254  Sterimol/B1: 2.33614  Sterimol/B2: 3.66765  Sterimol/B3: 4.05927
  Sterimol/B4: 6.16574  Sterimol/L: 20.2711 
 
 Surface and Volume Properties
  Accessible surface: 658.902  Positive charged surface: 432.852  Negative charged surface: 226.05  Volume: 356.625
  Hydrophobic surface: 541.075  Hydrophilic surface: 117.827
 
 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


MMs01584007
ENAMINE-ZINC05073663