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CHEMBRIDGE-ZINC02278658

 MMsINC code: MMs00705945
Type: Neutral
Formula: C16H23N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)NCCN(CC)CC)cc1)C
InChI:   InChI=1/C16H23N3O4/c1-4-19(5-2)11-10-17-14(20)15(21)18-13-8-6-12(7-9-13)16(22)23-3/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.377 g/mol  logS: -2.69358  SlogP: 0.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030866  Sterimol/B1: 2.26691  Sterimol/B2: 2.3662  Sterimol/B3: 5.03606
  Sterimol/B4: 6.02346  Sterimol/L: 20.4297 
 
 Surface and Volume Properties
  Accessible surface: 626.397  Positive charged surface: 445.232  Negative charged surface: 181.166  Volume: 318.625
  Hydrophobic surface: 441.022  Hydrophilic surface: 185.375
 
 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


MMs00705946
CHEMBRIDGE-ZINC02278658