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IBS-ZINC05180186

 MMsINC code: MMs01927889
Type: Ionized
Formula: C23H26N5O3+
SMILES:   O=C1/C(=C(/O)\c2n3c(nc2C)C=CC=C3)/C(N(CCC[NH+](C)C)C1=O)c1cc
cnc1
InChI:   InChI=1/C23H25N5O3/c1-15-19(27-12-5-4-9-17(27)25-15)21(29)18-20(16-8-6-10-24-14-16)28(23(31)22(18)30)13-7-11-26(2)3/h4-6,8-10,12,14,20,29H,7,11,13H2,1-3H3/p+1/b21-18-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -2.37688  SlogP: 1.13582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232148  Sterimol/B1: 4.11725  Sterimol/B2: 4.82164  Sterimol/B3: 6.30345
  Sterimol/B4: 8.32487  Sterimol/L: 15.599 
 
 Surface and Volume Properties
  Accessible surface: 682.337  Positive charged surface: 470.764  Negative charged surface: 211.573  Volume: 411.625
  Hydrophobic surface: 483.676  Hydrophilic surface: 198.661
 
 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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Parent related molecule:


MMs01927883
IBS-ZINC05180186