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ASINEX-ZINC04150156

 MMsINC code: MMs00311005
Type: Neutral
Formula: C26H31NO3
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCCCCC)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H31NO3/c1-4-5-6-10-17-27-23(20-15-13-19(14-16-20)18(2)3)22(25(29)26(27)30)24(28)21-11-8-7-9-12-21/h7-9,11-16,18,22-23H,4-6,10,17H2,1-3H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.538 g/mol  logS: -7.33994  SlogP: 5.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102828  Sterimol/B1: 3.13051  Sterimol/B2: 5.9432  Sterimol/B3: 6.10637
  Sterimol/B4: 9.46895  Sterimol/L: 18.2204 
 
 Surface and Volume Properties
  Accessible surface: 741.087  Positive charged surface: 464.383  Negative charged surface: 276.704  Volume: 420.875
  Hydrophobic surface: 584.285  Hydrophilic surface: 156.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00311006
ASINEX-ZINC04150156


MMs00311007
ASINEX-ZINC04150156


MMs00311008
ASINEX-ZINC04150156