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PUBCHEM-ZINC00332385

 MMsINC code: MMs02656964
Type: Neutral
Formula: C18H25N3O2
SMILES:   O(C(C)(C)C)c1nc(OC(C)(C)C)ncc1-c1cc(N)ccc1
InChI:   InChI=1/C18H25N3O2/c1-17(2,3)22-15-14(12-8-7-9-13(19)10-12)11-20-16(21-15)23-18(4,5)6/h7-11H,19H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -5.41202  SlogP: 4.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11223  Sterimol/B1: 2.32163  Sterimol/B2: 3.41839  Sterimol/B3: 5.2484
  Sterimol/B4: 8.38553  Sterimol/L: 15.1306 
 
 Surface and Volume Properties
  Accessible surface: 587.213  Positive charged surface: 401.608  Negative charged surface: 180.243  Volume: 322.75
  Hydrophobic surface: 405.665  Hydrophilic surface: 181.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.