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ASINEX-ZINC00287209

 MMsINC code: MMs00109242
Type: Neutral
Formula: C19H28N2O
SMILES:   O=C(NC(C)(C)c1cc(ccc1)C(C)=C)N1CCCCC1C
InChI:   InChI=1/C19H28N2O/c1-14(2)16-10-8-11-17(13-16)19(4,5)20-18(22)21-12-7-6-9-15(21)3/h8,10-11,13,15H,1,6-7,9,12H2,2-5H3,(H,20,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -4.42911  SlogP: 4.8503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974468  Sterimol/B1: 3.56307  Sterimol/B2: 3.6915  Sterimol/B3: 3.88781
  Sterimol/B4: 6.65844  Sterimol/L: 14.2912 
 
 Surface and Volume Properties
  Accessible surface: 581.185  Positive charged surface: 402.783  Negative charged surface: 178.402  Volume: 327.5
  Hydrophobic surface: 490.255  Hydrophilic surface: 90.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.