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BACHEM-ZINC01865984

 MMsINC code: MMs00482640
Type: Neutral
Formula: C17H23N3O3
SMILES:   OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(C)C
InChI:   InChI=1/C17H23N3O3/c1-10(2)7-15(17(22)23)20-16(21)13(18)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -3.129  SlogP: 1.65317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906681  Sterimol/B1: 2.16305  Sterimol/B2: 3.8822  Sterimol/B3: 4.16976
  Sterimol/B4: 6.77946  Sterimol/L: 16.7525 
 
 Surface and Volume Properties
  Accessible surface: 580.599  Positive charged surface: 359.579  Negative charged surface: 218.152  Volume: 312.625
  Hydrophobic surface: 341.646  Hydrophilic surface: 238.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.