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ENAMINE-ZINC05937868

 MMsINC code: MMs01646887
Type: Ionized
Formula: C22H32N5O4+
SMILES:   O=C1NC(=O)N(CCCC)C(N)=C1N(C(=O)C[NH+]1CCc2c(C1)cccc2)CCOC
InChI:   InChI=1/C22H31N5O4/c1-3-4-10-27-20(23)19(21(29)24-22(27)30)26(12-13-31-2)18(28)15-25-11-9-16-7-5-6-8-17(16)14-25/h5-8H,3-4,9-15,23H2,1-2H3,(H,24,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.529 g/mol  logS: -3.49742  SlogP: -0.15133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833874  Sterimol/B1: 3.1965  Sterimol/B2: 3.45531  Sterimol/B3: 4.66282
  Sterimol/B4: 11.2978  Sterimol/L: 17.032 
 
 Surface and Volume Properties
  Accessible surface: 737.642  Positive charged surface: 544.138  Negative charged surface: 193.505  Volume: 422.5
  Hydrophobic surface: 546.652  Hydrophilic surface: 190.99
 
 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:


MMs01646886
ENAMINE-ZINC05937868