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CHEMBRIDGE-ZINC00248300

 MMsINC code: MMs00598171
Type: Neutral
Formula: C18H27N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCc1cccnc1)C1CCCCC1
InChI:   InChI=1/C18H27N3O2/c1-13(2)16(21-17(22)15-8-4-3-5-9-15)18(23)20-12-14-7-6-10-19-11-14/h6-7,10-11,13,15-16H,3-5,8-9,12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.433 g/mol  logS: -3.03071  SlogP: 2.6853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753693  Sterimol/B1: 2.31219  Sterimol/B2: 2.67988  Sterimol/B3: 4.87746
  Sterimol/B4: 7.07355  Sterimol/L: 18.0342 
 
 Surface and Volume Properties
  Accessible surface: 601.149  Positive charged surface: 445.551  Negative charged surface: 155.598  Volume: 326.375
  Hydrophobic surface: 490.712  Hydrophilic surface: 110.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.