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ASINEX-ZINC04399743

 MMsINC code: MMs00332773
Type: Neutral
Formula: C24H29N3O4
SMILES:   o1cccc1C(=O)NCC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1)CC=C
InChI:   InChI=1/C24H29N3O4/c1-2-15-27(21(28)17-25-23(29)20-14-9-16-31-20)22(18-10-5-3-6-11-18)24(30)26-19-12-7-4-8-13-19/h2-3,5-6,9-11,14,16,19,22H,1,4,7-8,12-13,15,17H2,(H,25,29)(H,26,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -5.257  SlogP: 3.3097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736891  Sterimol/B1: 2.10891  Sterimol/B2: 2.45155  Sterimol/B3: 6.07301
  Sterimol/B4: 8.79985  Sterimol/L: 20.9681 
 
 Surface and Volume Properties
  Accessible surface: 718.542  Positive charged surface: 448.659  Negative charged surface: 269.883  Volume: 413.5
  Hydrophobic surface: 574.871  Hydrophilic surface: 143.671
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.