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IBS-ZINC06427792

 MMsINC code: MMs01957460
Type: Ionized
Formula: C24H27N4O3+
SMILES:   O=C1/C(=C(\O)/c2n3c(nc2C)C=CC=C3)/C(N(CC[NH+](C)C)C1=O)c1ccc
(cc1)C
InChI:   InChI=1/C24H26N4O3/c1-15-8-10-17(11-9-15)21-19(23(30)24(31)28(21)14-13-26(3)4)22(29)20-16(2)25-18-7-5-6-12-27(18)20/h5-12,21,29H,13-14H2,1-4H3/p+1/b22-19+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -3.90717  SlogP: 1.65914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14364  Sterimol/B1: 2.17304  Sterimol/B2: 3.76876  Sterimol/B3: 4.95398
  Sterimol/B4: 9.84192  Sterimol/L: 16.9028 
 
 Surface and Volume Properties
  Accessible surface: 689.411  Positive charged surface: 467.913  Negative charged surface: 221.498  Volume: 416.375
  Hydrophobic surface: 523.89  Hydrophilic surface: 165.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01957453
IBS-ZINC06427792