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CHEMDIV-ZINC04670133

 MMsINC code: MMs00940924
Type: Neutral
Formula: C18H21NO2
SMILES:   O(C(=O)c1ccc(cc1)CNCc1ccc(cc1)C)CC
InChI:   InChI=1/C18H21NO2/c1-3-21-18(20)17-10-8-16(9-11-17)13-19-12-15-6-4-14(2)5-7-15/h4-11,19H,3,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -4.07614  SlogP: 3.99432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650988  Sterimol/B1: 2.7674  Sterimol/B2: 3.22231  Sterimol/B3: 4.28176
  Sterimol/B4: 6.49279  Sterimol/L: 19.1117 
 
 Surface and Volume Properties
  Accessible surface: 595.384  Positive charged surface: 388.167  Negative charged surface: 207.217  Volume: 299.125
  Hydrophobic surface: 511.592  Hydrophilic surface: 83.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00940925
CHEMDIV-ZINC04670133