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ASINEX-ZINC04388531

 MMsINC code: MMs00332232
Type: Neutral
Formula: C26H37N3O2
SMILES:   O=C(NC1CC2N(C(C1)CCC2)CC(=O)N1CCCc2c1cccc2)C1CCCCC1
InChI:   InChI=1/C26H37N3O2/c30-25(28-15-7-11-19-8-4-5-14-24(19)28)18-29-22-12-6-13-23(29)17-21(16-22)27-26(31)20-9-2-1-3-10-20/h4-5,8,14,20-23H,1-3,6-7,9-13,15-18H2,(H,27,31)/t21-,22+,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.601 g/mol  logS: -5.09813  SlogP: 4.04777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058294  Sterimol/B1: 2.44172  Sterimol/B2: 3.83318  Sterimol/B3: 4.27348
  Sterimol/B4: 9.98038  Sterimol/L: 19.557 
 
 Surface and Volume Properties
  Accessible surface: 719.246  Positive charged surface: 539.427  Negative charged surface: 179.819  Volume: 431.625
  Hydrophobic surface: 674.686  Hydrophilic surface: 44.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00332233
ASINEX-ZINC04388531