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ANALYTICONDISCOVERY-ZINC05412847

 MMsINC code: MMs00036593
Type: Neutral
Formula: C21H33N3O3
SMILES:   OCC(NC(=O)CC1CCN(CC1CC)C(=O)c1cccnc1)CC(C)C
InChI:   InChI=1/C21H33N3O3/c1-4-16-13-24(21(27)18-6-5-8-22-12-18)9-7-17(16)11-20(26)23-19(14-25)10-15(2)3/h5-6,8,12,15-17,19,25H,4,7,9-11,13-14H2,1-3H3,(H,23,26)/t16-,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -2.92395  SlogP: 2.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733212  Sterimol/B1: 2.49901  Sterimol/B2: 3.34248  Sterimol/B3: 5.78629
  Sterimol/B4: 5.89516  Sterimol/L: 19.1486 
 
 Surface and Volume Properties
  Accessible surface: 661.135  Positive charged surface: 499.458  Negative charged surface: 161.677  Volume: 382.125
  Hydrophobic surface: 487.461  Hydrophilic surface: 173.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.