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IBS-ZINC02273318

 MMsINC code: MMs01820942
Type: Neutral
Formula: C14H19N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)NCCN(C)C)cc1)C
InChI:   InChI=1/C14H19N3O4/c1-17(2)9-8-15-12(18)13(19)16-11-6-4-10(5-7-11)14(20)21-3/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -2.03916  SlogP: 0.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132397  Sterimol/B1: 2.53261  Sterimol/B2: 3.54155  Sterimol/B3: 3.79996
  Sterimol/B4: 4.93254  Sterimol/L: 19.747 
 
 Surface and Volume Properties
  Accessible surface: 570.244  Positive charged surface: 431.966  Negative charged surface: 138.278  Volume: 281.125
  Hydrophobic surface: 427.301  Hydrophilic surface: 142.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01820943
IBS-ZINC02273318