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BACHEM-ZINC04398454

 MMsINC code: MMs00484678
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ncn(c1)Cc1ccccc1)C(O)=O
InChI:   InChI=1/C21H21N3O4/c25-20(26)19(23-21(27)28-14-17-9-5-2-6-10-17)11-18-13-24(15-22-18)12-16-7-3-1-4-8-16/h1-10,13,15,19H,11-12,14H2,(H,23,27)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.85209  SlogP: 3.38627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639807  Sterimol/B1: 3.54971  Sterimol/B2: 4.36011  Sterimol/B3: 4.56837
  Sterimol/B4: 8.77779  Sterimol/L: 19.0552 
 
 Surface and Volume Properties
  Accessible surface: 690.398  Positive charged surface: 422.491  Negative charged surface: 267.906  Volume: 364
  Hydrophobic surface: 520.819  Hydrophilic surface: 169.579
 
 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


MMs00484679
BACHEM-ZINC04398454