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ASINEX-ZINC04113278

 MMsINC code: MMs00304369
Type: Neutral
Formula: C26H36N2O2
SMILES:   O=C(NCCCCCCNC(=O)C(CC)c1ccccc1)C(CC)c1ccccc1
InChI:   InChI=1/C26H36N2O2/c1-3-23(21-15-9-7-10-16-21)25(29)27-19-13-5-6-14-20-28-26(30)24(4-2)22-17-11-8-12-18-22/h7-12,15-18,23-24H,3-6,13-14,19-20H2,1-2H3,(H,27,29)(H,28,30)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -5.83548  SlogP: 5.1668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227288  Sterimol/B1: 2.11377  Sterimol/B2: 2.43425  Sterimol/B3: 4.52007
  Sterimol/B4: 7.13675  Sterimol/L: 25.2248 
 
 Surface and Volume Properties
  Accessible surface: 798.724  Positive charged surface: 554.93  Negative charged surface: 243.794  Volume: 441.75
  Hydrophobic surface: 691.762  Hydrophilic surface: 106.962
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.