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AURORAFEINCHEMIE-ZINC02377560

 MMsINC code: MMs00452774
Type: Neutral
Formula: C21H19N3O3
SMILES:   o1c2c(nc(nc2NC(Cc2ccccc2)C(O)=O)CC)c2c1cccc2
InChI:   InChI=1/C21H19N3O3/c1-2-17-23-18-14-10-6-7-11-16(14)27-19(18)20(24-17)22-15(21(25)26)12-13-8-4-3-5-9-13/h3-11,15H,2,12H2,1H3,(H,25,26)(H,22,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.67554  SlogP: 4.04614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249734  Sterimol/B1: 2.51822  Sterimol/B2: 2.80911  Sterimol/B3: 7.22607
  Sterimol/B4: 9.30752  Sterimol/L: 14.6067 
 
 Surface and Volume Properties
  Accessible surface: 635.107  Positive charged surface: 383.344  Negative charged surface: 246.507  Volume: 343.75
  Hydrophobic surface: 488.372  Hydrophilic surface: 146.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00452775
AURORAFEINCHEMIE-ZINC02377560