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ASINEX-ZINC04150156

 MMsINC code: MMs00311006
Type: Tautomer
Formula: C26H31NO3
SMILES:   OC1=C(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/h7-9,11-16,18,23,29H,4-6,10,17H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.538 g/mol  logS: -7.4416  SlogP: 6.0641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181832  Sterimol/B1: 2.96894  Sterimol/B2: 6.36369  Sterimol/B3: 7.19137
  Sterimol/B4: 8.4331  Sterimol/L: 17.0295 
 
 Surface and Volume Properties
  Accessible surface: 738.349  Positive charged surface: 476.079  Negative charged surface: 262.27  Volume: 422.375
  Hydrophobic surface: 570.004  Hydrophilic surface: 168.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00311005
ASINEX-ZINC04150156