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AURORAFEINCHEMIE-ZINC06744059

 MMsINC code: MMs00480790
Type: Ionized
Formula: C16H22N3O4-
SMILES:   O(C(C)(C)C)C(=O)N1CCN(CC1C)c1ncccc1C(=O)[O-]
InChI:   InChI=1/C16H23N3O4/c1-11-10-18(13-12(14(20)21)6-5-7-17-13)8-9-19(11)15(22)23-16(2,3)4/h5-7,11H,8-10H2,1-4H3,(H,20,21)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -2.19634  SlogP: 0.8907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871429  Sterimol/B1: 2.18227  Sterimol/B2: 3.186  Sterimol/B3: 4.70356
  Sterimol/B4: 8.12448  Sterimol/L: 16.177 
 
 Surface and Volume Properties
  Accessible surface: 559.96  Positive charged surface: 384.739  Negative charged surface: 175.221  Volume: 309.125
  Hydrophobic surface: 393.996  Hydrophilic surface: 165.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00480789
AURORAFEINCHEMIE-ZINC06744059