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CHEMDIV-ZINC03655829

 MMsINC code: MMs00914964
Type: Neutral
Formula: C20H30N2O4
SMILES:   O(CC(O)CN(CC)CC)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C20H30N2O4/c1-6-22(7-2)12-15(23)13-26-16-9-10-18-17(11-16)19(14(4)21(18)5)20(24)25-8-3/h9-11,15,23H,6-8,12-13H2,1-5H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.47 g/mol  logS: -2.99127  SlogP: 3.10412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476892  Sterimol/B1: 1.969  Sterimol/B2: 5.41971  Sterimol/B3: 5.93283
  Sterimol/B4: 7.03211  Sterimol/L: 17.6921 
 
 Surface and Volume Properties
  Accessible surface: 707.408  Positive charged surface: 495.287  Negative charged surface: 205.788  Volume: 373.375
  Hydrophobic surface: 555.679  Hydrophilic surface: 151.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00914965
CHEMDIV-ZINC03655829