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COMGENEX-ZINC04796616

 MMsINC code: MMs01162088
Type: Neutral
Formula: C21H30N2O4
SMILES:   o1c(ccc1C)CN(C(=O)CNC(C)C)CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H30N2O4/c1-15(2)22-13-21(24)23(14-18-8-6-16(3)27-18)11-10-17-7-9-19(25-4)20(12-17)26-5/h6-9,12,15,22H,10-11,13-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -3.84147  SlogP: 3.44089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641317  Sterimol/B1: 2.30822  Sterimol/B2: 2.54456  Sterimol/B3: 4.87012
  Sterimol/B4: 11.1959  Sterimol/L: 18.6376 
 
 Surface and Volume Properties
  Accessible surface: 712.519  Positive charged surface: 509.127  Negative charged surface: 203.391  Volume: 385.125
  Hydrophobic surface: 599.356  Hydrophilic surface: 113.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01162089
COMGENEX-ZINC04796616