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ASINEX-ZINC03057462

 MMsINC code: MMs00284339
Type: Neutral
Formula: C18H28N2O2
SMILES:   O=C(NC(C)c1ccccc1)C(=O)NCC(CCCC)CC
InChI:   InChI=1/C18H28N2O2/c1-4-6-10-15(5-2)13-19-17(21)18(22)20-14(3)16-11-8-7-9-12-16/h7-9,11-12,14-15H,4-6,10,13H2,1-3H3,(H,19,21)(H,20,22)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -4.82242  SlogP: 3.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440127  Sterimol/B1: 3.00427  Sterimol/B2: 3.09645  Sterimol/B3: 4.34447
  Sterimol/B4: 4.89103  Sterimol/L: 20.3923 
 
 Surface and Volume Properties
  Accessible surface: 625.751  Positive charged surface: 409.7  Negative charged surface: 216.051  Volume: 329
  Hydrophobic surface: 479.693  Hydrophilic surface: 146.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.