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AURORAFEINCHEMIE-ZINC02407371

 MMsINC code: MMs00453144
Type: Neutral
Formula: C16H20N4O3
SMILES:   OC(=O)C(NC(=O)NCCCn1ccnc1)Cc1ccccc1
InChI:   InChI=1/C16H20N4O3/c21-15(22)14(11-13-5-2-1-3-6-13)19-16(23)18-7-4-9-20-10-8-17-12-20/h1-3,5-6,8,10,12,14H,4,7,9,11H2,(H,21,22)(H2,18,19,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.361 g/mol  logS: -1.92388  SlogP: 1.53467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0548838  Sterimol/B1: 2.53536  Sterimol/B2: 3.09315  Sterimol/B3: 3.70892
  Sterimol/B4: 9.27876  Sterimol/L: 15.9016 
 
 Surface and Volume Properties
  Accessible surface: 599.291  Positive charged surface: 404.385  Negative charged surface: 194.907  Volume: 305.75
  Hydrophobic surface: 426.634  Hydrophilic surface: 172.657
 
 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


MMs00453145
AURORAFEINCHEMIE-ZINC02407371