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AURORAFEINCHEMIE-ZINC04027403

 MMsINC code: MMs00462180
Type: Neutral
Formula: C24H33N3O3
SMILES:   O1C2C(C3OC34C(C2)(CCCC4C)C)C(CN2CCN(CC2)c2ncccc2)C1=O
InChI:   InChI=1/C24H33N3O3/c1-16-6-5-8-23(2)14-18-20(21-24(16,23)30-21)17(22(28)29-18)15-26-10-12-27(13-11-26)19-7-3-4-9-25-19/h3-4,7,9,16-18,20-21H,5-6,8,10-15H2,1-2H3/t16-,17+,18+,20+,21+,23+,24+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -3.19329  SlogP: 2.729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536063  Sterimol/B1: 2.21163  Sterimol/B2: 3.45221  Sterimol/B3: 4.42839
  Sterimol/B4: 7.32325  Sterimol/L: 20.1914 
 
 Surface and Volume Properties
  Accessible surface: 663.838  Positive charged surface: 508.47  Negative charged surface: 155.367  Volume: 401.375
  Hydrophobic surface: 560.228  Hydrophilic surface: 103.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs00462181
AURORAFEINCHEMIE-ZINC04027403