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ASINEX-ZINC04476262

 MMsINC code: MMs00339882
Type: Neutral
Formula: C18H28N2O
SMILES:   O=C(NC1CC(NC(C1)(C)C)(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H28N2O/c1-12-7-13(2)9-14(8-12)16(21)19-15-10-17(3,4)20-18(5,6)11-15/h7-9,15,20H,10-11H2,1-6H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.435 g/mol  logS: -4.10701  SlogP: 3.34244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100412  Sterimol/B1: 2.24824  Sterimol/B2: 3.38848  Sterimol/B3: 5.23503
  Sterimol/B4: 7.10801  Sterimol/L: 15.0739 
 
 Surface and Volume Properties
  Accessible surface: 572.567  Positive charged surface: 380.779  Negative charged surface: 191.788  Volume: 316.625
  Hydrophobic surface: 460.499  Hydrophilic surface: 112.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00339883
ASINEX-ZINC04476262