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NCID-ZINC01558303

 MMsINC code: MMs02221312
Type: Neutral
Formula: C19H27N5O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(=O)NN)C
InChI:   InChI=1/C19H27N5O4/c1-11(16(25)24-20)22-17(26)15(23-18(27)28-19(2,3)4)9-12-10-21-14-8-6-5-7-13(12)14/h5-8,10-11,15,21H,9,20H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.456 g/mol  logS: -3.6991  SlogP: 1.09827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806172  Sterimol/B1: 2.1096  Sterimol/B2: 4.39149  Sterimol/B3: 4.90598
  Sterimol/B4: 10.6222  Sterimol/L: 15.8326 
 
 Surface and Volume Properties
  Accessible surface: 667.43  Positive charged surface: 433.108  Negative charged surface: 230.435  Volume: 371.75
  Hydrophobic surface: 378.789  Hydrophilic surface: 288.641
 
 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.