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CHEMBRIDGE-ZINC02852623

 MMsINC code: MMs00727116
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9755 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: 0.0238397  Sterimol/B1: 2.36276  Sterimol/B2: 2.47407  Sterimol/B3: 4.5901
  Sterimol/B4: 10.2742  Sterimol/L: 20.3417 
 
 Surface and Volume Properties
  Accessible surface: 730.13  Positive charged surface: 533.695  Negative charged surface: 190.735  Volume: 394.375
  Hydrophobic surface: 602.694  Hydrophilic surface: 127.436
 
 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


MMs00727117
CHEMBRIDGE-ZINC02852623