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PUBCHEM-ZINC06656084

 MMsINC code: MMs03835807
Type: Neutral
Formula: C24H35N3O3
SMILES:   O1CCN(CC1)CCCn1c(CCCCC)c(-c2cc(O)ccc2)c(C(=O)N)c1C
InChI:   InChI=1/C24H35N3O3/c1-3-4-5-10-21-23(19-8-6-9-20(28)17-19)22(24(25)29)18(2)27(21)12-7-11-26-13-15-30-16-14-26/h6,8-9,17,28H,3-5,7,10-16H2,1-2H3,(H2,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.562 g/mol  logS: -4.80401  SlogP: 3.98939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135465  Sterimol/B1: 2.20502  Sterimol/B2: 4.84674  Sterimol/B3: 5.03436
  Sterimol/B4: 12.6536  Sterimol/L: 17.1442 
 
 Surface and Volume Properties
  Accessible surface: 739.971  Positive charged surface: 553.913  Negative charged surface: 186.058  Volume: 428
  Hydrophobic surface: 554.776  Hydrophilic surface: 185.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03835808
PUBCHEM-ZINC06656084