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CHEMDIV-ZINC04921080

 MMsINC code: MMs00967776
Type: Neutral
Formula: C17H23N3O2
SMILES:   o1nc(nc1CCC(=O)NCCC(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C17H23N3O2/c1-12(2)10-11-18-15(21)8-9-16-19-17(20-22-16)14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -5.30659  SlogP: 3.13989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301115  Sterimol/B1: 2.24348  Sterimol/B2: 3.44383  Sterimol/B3: 3.62561
  Sterimol/B4: 5.94372  Sterimol/L: 21.2592 
 
 Surface and Volume Properties
  Accessible surface: 615.245  Positive charged surface: 403.897  Negative charged surface: 211.348  Volume: 306.75
  Hydrophobic surface: 477.257  Hydrophilic surface: 137.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.