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BACHEM-ZINC02506610

 MMsINC code: MMs00483214
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)Cc1nc[nH]c1
InChI:   InChI=1/C21H21N3O4/c25-20(27-13-16-7-3-1-4-8-16)19(11-18-12-22-15-23-18)24-21(26)28-14-17-9-5-2-6-10-17/h1-10,12,15,19H,11,13-14H2,(H,22,23)(H,24,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=63.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.37041  SlogP: 3.52337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514721  Sterimol/B1: 3.43033  Sterimol/B2: 3.95218  Sterimol/B3: 4.60158
  Sterimol/B4: 6.25742  Sterimol/L: 20.4883 
 
 Surface and Volume Properties
  Accessible surface: 686.326  Positive charged surface: 436.35  Negative charged surface: 249.976  Volume: 362.625
  Hydrophobic surface: 546.644  Hydrophilic surface: 139.682
 
 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


MMs00483215
BACHEM-ZINC02506610