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IBS-ZINC04039812

 MMsINC code: MMs01876676
Type: Ionized
Formula: C23H26N5O3+
SMILES:   O=C1/C(=C(\O)/c2n3c(nc2C)C(=CC=C3)C)/C(N(CC[NH+](C)C)C1=O)c1
ccncc1
InChI:   InChI=1/C23H25N5O3/c1-14-6-5-11-27-18(15(2)25-22(14)27)20(29)17-19(16-7-9-24-10-8-16)28(13-12-26(3)4)23(31)21(17)30/h5-11,19,29H,12-13H2,1-4H3/p+1/b20-17+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -2.19206  SlogP: 1.13582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109532  Sterimol/B1: 3.28799  Sterimol/B2: 4.74834  Sterimol/B3: 5.56213
  Sterimol/B4: 6.05751  Sterimol/L: 18.1299 
 
 Surface and Volume Properties
  Accessible surface: 681.838  Positive charged surface: 480.008  Negative charged surface: 201.829  Volume: 409.5
  Hydrophobic surface: 508.826  Hydrophilic surface: 173.012
 
 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:


MMs01876669
IBS-ZINC04039812