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ASINEX-ZINC00287211

 MMsINC code: MMs00109243
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0797 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: 0.0840488  Sterimol/B1: 3.24837  Sterimol/B2: 3.79851  Sterimol/B3: 3.80872
  Sterimol/B4: 6.64867  Sterimol/L: 14.3202 
 
 Surface and Volume Properties
  Accessible surface: 581.004  Positive charged surface: 405.479  Negative charged surface: 175.526  Volume: 325.625
  Hydrophobic surface: 489.288  Hydrophilic surface: 91.716
 
 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.