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AURORAFEINCHEMIE-ZINC06744062

 MMsINC code: MMs00480791
Type: Neutral
Formula: C16H23N3O4
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)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.377 g/mol  logS: -1.93589  SlogP: 2.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119009  Sterimol/B1: 2.18666  Sterimol/B2: 2.18725  Sterimol/B3: 5.66261
  Sterimol/B4: 6.44711  Sterimol/L: 15.4764 
 
 Surface and Volume Properties
  Accessible surface: 561.858  Positive charged surface: 419.917  Negative charged surface: 141.941  Volume: 307.375
  Hydrophobic surface: 394.34  Hydrophilic surface: 167.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00480792
AURORAFEINCHEMIE-ZINC06744062