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IBS-ZINC02273312

 MMsINC code: MMs01820940
Type: Neutral
Formula: C17H25N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)NCCCN(C)C)cc1)CCC
InChI:   InChI=1/C17H25N3O4/c1-4-12-24-17(23)13-6-8-14(9-7-13)19-16(22)15(21)18-10-5-11-20(2)3/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.404 g/mol  logS: -2.76991  SlogP: 1.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010758  Sterimol/B1: 2.38042  Sterimol/B2: 3.3055  Sterimol/B3: 3.65552
  Sterimol/B4: 4.45164  Sterimol/L: 24.0293 
 
 Surface and Volume Properties
  Accessible surface: 667.76  Positive charged surface: 500.257  Negative charged surface: 167.503  Volume: 334.75
  Hydrophobic surface: 505.925  Hydrophilic surface: 161.835
 
 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


MMs01820941
IBS-ZINC02273312