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CHEMDIV-ZINC06785834

 MMsINC code: MMs01023499
Type: Ionized
Formula: C22H31N4O4+
SMILES:   O(C)c1c(OC)cc(NC(=O)NCC[NH+]2CCN(CC2)c2ccccc2)cc1OC
InChI:   InChI=1/C22H30N4O4/c1-28-19-15-17(16-20(29-2)21(19)30-3)24-22(27)23-9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3,(H2,23,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -3.32342  SlogP: 1.239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278089  Sterimol/B1: 2.42354  Sterimol/B2: 3.92583  Sterimol/B3: 4.26154
  Sterimol/B4: 9.02828  Sterimol/L: 23.9308 
 
 Surface and Volume Properties
  Accessible surface: 758.566  Positive charged surface: 610.352  Negative charged surface: 148.213  Volume: 416.5
  Hydrophobic surface: 641.153  Hydrophilic surface: 117.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01023498
CHEMDIV-ZINC06785834