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ENAMINE-ZINC03384292

 MMsINC code: MMs01409214
Type: Neutral
Formula: C21H25ClN3O3+
SMILES:   Clc1cc2nc(nc(O)c2cc1)C[NH+](CC(O)COc1ccccc1)CCC
InChI:   InChI=1/C21H24ClN3O3/c1-2-10-25(12-16(26)14-28-17-6-4-3-5-7-17)13-20-23-19-11-15(22)8-9-18(19)21(27)24-20/h3-9,11,16,26H,2,10,12-14H2,1H3,(H,23,24,27)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.902 g/mol  logS: -4.66806  SlogP: 2.49  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137365  Sterimol/B1: 2.38472  Sterimol/B2: 3.84803  Sterimol/B3: 6.4234
  Sterimol/B4: 9.16995  Sterimol/L: 18.228 
 
 Surface and Volume Properties
  Accessible surface: 697.555  Positive charged surface: 415.57  Negative charged surface: 276.81  Volume: 385.5
  Hydrophobic surface: 555.662  Hydrophilic surface: 141.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01409215
ENAMINE-ZINC03384292