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CHEMBRIDGE-ZINC04247907

 MMsINC code: MMs00766582
Type: Ionized
Formula: C22H32N3O3+
SMILES:   O(CCOCC(O)C[NH+]1CCN(CC1)c1ncccc1)c1c(cccc1C)C
InChI:   InChI=1/C22H31N3O3/c1-18-6-5-7-19(2)22(18)28-15-14-27-17-20(26)16-24-10-12-25(13-11-24)21-8-3-4-9-23-21/h3-9,20,26H,10-17H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -2.49351  SlogP: 0.85984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371429  Sterimol/B1: 2.57124  Sterimol/B2: 2.60218  Sterimol/B3: 5.06185
  Sterimol/B4: 6.60042  Sterimol/L: 22.5073 
 
 Surface and Volume Properties
  Accessible surface: 724.268  Positive charged surface: 553.026  Negative charged surface: 171.242  Volume: 400.625
  Hydrophobic surface: 645.697  Hydrophilic surface: 78.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00766581
CHEMBRIDGE-ZINC04247907