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CHEMDIV-ZINC04757243

 MMsINC code: MMs00947182
Type: Neutral
Formula: C31H36FN3O3
SMILES:   Fc1ccc(cc1)C1N(C(=O)CCC1C(=O)NCCCN(Cc1ccccc1)CC)c1ccc(OC)cc1
InChI:   InChI=1/C31H36FN3O3/c1-3-34(22-23-8-5-4-6-9-23)21-7-20-33-31(37)28-18-19-29(36)35(26-14-16-27(38-2)17-15-26)30(28)24-10-12-25(32)13-11-24/h4-6,8-17,28,30H,3,7,18-22H2,1-2H3,(H,33,37)/t28-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.645 g/mol  logS: -5.95059  SlogP: 5.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460057  Sterimol/B1: 3.00385  Sterimol/B2: 3.429  Sterimol/B3: 4.79456
  Sterimol/B4: 9.18202  Sterimol/L: 21.7386 
 
 Surface and Volume Properties
  Accessible surface: 853.288  Positive charged surface: 578.743  Negative charged surface: 274.546  Volume: 512.75
  Hydrophobic surface: 762.822  Hydrophilic surface: 90.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00947183
CHEMDIV-ZINC04757243