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IBS-ZINC02130767

 MMsINC code: MMs01792797
Type: Ionized
Formula: C23H24N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(CCCC)C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C23H25N3O4/c1-2-3-13-20(26-15-24-18-12-8-7-11-17(18)22(26)28)21(27)25-19(23(29)30)14-16-9-5-4-6-10-16/h4-12,15,19-20H,2-3,13-14H2,1H3,(H,25,27)(H,29,30)/p-1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -5.79939  SlogP: 1.83837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172686  Sterimol/B1: 2.55161  Sterimol/B2: 3.23767  Sterimol/B3: 6.92874
  Sterimol/B4: 10.8214  Sterimol/L: 14.8423 
 
 Surface and Volume Properties
  Accessible surface: 705.936  Positive charged surface: 402.565  Negative charged surface: 303.372  Volume: 393.75
  Hydrophobic surface: 528.369  Hydrophilic surface: 177.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01792796
IBS-ZINC02130767