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CHEMDIV-ZINC03655840

 MMsINC code: MMs00914984
Type: Neutral
Formula: C22H32N2O4
SMILES:   O(CC(O)CNC1CCCCC1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H32N2O4/c1-4-27-22(26)21-15(2)24(3)20-11-10-18(12-19(20)21)28-14-17(25)13-23-16-8-6-5-7-9-16/h10-12,16-17,23,25H,4-9,13-14H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -3.67704  SlogP: 3.68462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320319  Sterimol/B1: 2.44095  Sterimol/B2: 2.89822  Sterimol/B3: 5.09378
  Sterimol/B4: 9.98478  Sterimol/L: 20.4298 
 
 Surface and Volume Properties
  Accessible surface: 738.92  Positive charged surface: 532.234  Negative charged surface: 200.986  Volume: 397
  Hydrophobic surface: 615.693  Hydrophilic surface: 123.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00914985
CHEMDIV-ZINC03655840