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BACHEM-ZINC02556614

 MMsINC code: MMs00483726
Type: Neutral
Formula: C17H23N3O3
SMILES:   OC(=O)C(NC(=O)C(N)C(CC)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -2.81555  SlogP: 1.65317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150568  Sterimol/B1: 2.80534  Sterimol/B2: 5.00623  Sterimol/B3: 5.21461
  Sterimol/B4: 7.46408  Sterimol/L: 13.8974 
 
 Surface and Volume Properties
  Accessible surface: 546.307  Positive charged surface: 343.731  Negative charged surface: 199.958  Volume: 310
  Hydrophobic surface: 310.616  Hydrophilic surface: 235.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.