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CHEMDIV-ZINC03655841

 MMsINC code: MMs00914987
Type: Ionized
Formula: C22H33N2O4+
SMILES:   O(CC(O)C[NH+]1CCCCCC1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H32N2O4/c1-4-27-22(26)21-16(2)23(3)20-10-9-18(13-19(20)21)28-15-17(25)14-24-11-7-5-6-8-12-24/h9-10,13,17,25H,4-8,11-12,14-15H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -3.26838  SlogP: 2.22122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292899  Sterimol/B1: 2.57189  Sterimol/B2: 2.71399  Sterimol/B3: 4.4345
  Sterimol/B4: 10.0291  Sterimol/L: 19.212 
 
 Surface and Volume Properties
  Accessible surface: 710.707  Positive charged surface: 549.025  Negative charged surface: 156.451  Volume: 399.5
  Hydrophobic surface: 611.458  Hydrophilic surface: 99.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00914986
CHEMDIV-ZINC03655841