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AURORAFEINCHEMIE-ZINC06778723

 MMsINC code: MMs00481201
Type: Neutral
Formula: C16H24N4O4
SMILES:   O(CC(=O)NNC(=O)C(NC(=O)N)C(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C16H24N4O4/c1-4-11-5-7-12(8-6-11)24-9-13(21)19-20-15(22)14(10(2)3)18-16(17)23/h5-8,10,14H,4,9H2,1-3H3,(H,19,21)(H,20,22)(H3,17,18,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.392 g/mol  logS: -3.73199  SlogP: 0.46807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295754  Sterimol/B1: 2.38897  Sterimol/B2: 4.16689  Sterimol/B3: 4.59887
  Sterimol/B4: 4.74373  Sterimol/L: 20.8045 
 
 Surface and Volume Properties
  Accessible surface: 628.17  Positive charged surface: 409.67  Negative charged surface: 218.5  Volume: 322.125
  Hydrophobic surface: 357.679  Hydrophilic surface: 270.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.