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AURORAFEINCHEMIE-ZINC02128187

 MMsINC code: MMs00451074
Type: Ionized
Formula: C23H21N4O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C23H22N4O4/c28-21(10-5-11-27-14-25-19-9-4-2-7-17(19)22(27)29)26-20(23(30)31)12-15-13-24-18-8-3-1-6-16(15)18/h1-4,6-9,13-14,20,24H,5,10-12H2,(H,26,28)(H,30,31)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.445 g/mol  logS: -4.61356  SlogP: 1.54107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886299  Sterimol/B1: 2.56498  Sterimol/B2: 3.3504  Sterimol/B3: 6.59265
  Sterimol/B4: 8.04505  Sterimol/L: 17.8884 
 
 Surface and Volume Properties
  Accessible surface: 682.522  Positive charged surface: 401.55  Negative charged surface: 277.976  Volume: 390.625
  Hydrophobic surface: 461.25  Hydrophilic surface: 221.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00451073
AURORAFEINCHEMIE-ZINC02128187