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IBS-ZINC02194152

 MMsINC code: MMs01798274
Type: Neutral
Formula: C23H23N5O4
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)NC(Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C23H23N5O4/c1-26-19-18(20(29)27(2)23(26)32)28(14-16-11-7-4-8-12-16)22(25-19)24-17(21(30)31)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,24,25)(H,30,31)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.468 g/mol  logS: -4.67964  SlogP: 2.94737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280551  Sterimol/B1: 2.46158  Sterimol/B2: 4.15308  Sterimol/B3: 7.02404
  Sterimol/B4: 10.7289  Sterimol/L: 14.5365 
 
 Surface and Volume Properties
  Accessible surface: 687.645  Positive charged surface: 449.978  Negative charged surface: 237.667  Volume: 403.125
  Hydrophobic surface: 524.668  Hydrophilic surface: 162.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01798275
IBS-ZINC02194152