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IBS-ZINC02137856

 MMsINC code: MMs01794236
Type: Ionized
Formula: C22H20N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C22H21N3O4/c26-20-16-9-4-5-10-17(16)23-14-25(20)19(13-15-7-2-1-3-8-15)21(27)24-12-6-11-18(24)22(28)29/h1-5,7-10,14,18-19H,6,11-13H2,(H,28,29)/p-1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.419 g/mol  logS: -4.68636  SlogP: 1.15437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169937  Sterimol/B1: 2.12851  Sterimol/B2: 3.6534  Sterimol/B3: 4.50654
  Sterimol/B4: 9.64671  Sterimol/L: 14.8319 
 
 Surface and Volume Properties
  Accessible surface: 630.941  Positive charged surface: 348.191  Negative charged surface: 282.75  Volume: 364.75
  Hydrophobic surface: 491.766  Hydrophilic surface: 139.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01794235
IBS-ZINC02137856