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ANALYTICONDISCOVERY-ZINC05413895

 MMsINC code: MMs00036837
Type: Neutral
Formula: C21H28N2O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CC1CCN(CC1CC)C(=O)C1CC1
InChI:   InChI=1/C21H28N2O4/c1-2-15-12-23(21(25)16-4-5-16)8-7-17(15)10-20(24)22-11-14-3-6-18-19(9-14)27-13-26-18/h3,6,9,15-17H,2,4-5,7-8,10-13H2,1H3,(H,22,24)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.08917  SlogP: 2.9727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672486  Sterimol/B1: 2.411  Sterimol/B2: 2.77772  Sterimol/B3: 5.28645
  Sterimol/B4: 7.83283  Sterimol/L: 19.5054 
 
 Surface and Volume Properties
  Accessible surface: 665.174  Positive charged surface: 476.535  Negative charged surface: 188.639  Volume: 367.125
  Hydrophobic surface: 486.638  Hydrophilic surface: 178.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.