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CHEMBRIDGE-ZINC02852622

 MMsINC code: MMs00727114
Type: Neutral
Formula: C22H32N2O4
SMILES:   O(CC(O)CN1CCC(CC1)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H32N2O4/c1-5-27-22(26)21-16(3)23(4)20-7-6-18(12-19(20)21)28-14-17(25)13-24-10-8-15(2)9-11-24/h6-7,12,15,17,25H,5,8-11,13-14H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -3.60622  SlogP: 3.49422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294269  Sterimol/B1: 2.31796  Sterimol/B2: 2.49805  Sterimol/B3: 4.82049
  Sterimol/B4: 10.1344  Sterimol/L: 20.3616 
 
 Surface and Volume Properties
  Accessible surface: 727.684  Positive charged surface: 532.354  Negative charged surface: 189.927  Volume: 395.75
  Hydrophobic surface: 598.708  Hydrophilic surface: 128.976
 
 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


MMs00727115
CHEMBRIDGE-ZINC02852622