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ASINEX-ZINC01341210

 MMsINC code: MMs00239940
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(CC)c1cc(NC(=O)c2ncccc2)c(OCC)cc1NC(=O)C1CCCCC1
InChI:   InChI=1/C23H29N3O4/c1-3-29-20-15-19(26-23(28)17-12-8-9-13-24-17)21(30-4-2)14-18(20)25-22(27)16-10-6-5-7-11-16/h8-9,12-16H,3-7,10-11H2,1-2H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -5.06144  SlogP: 4.6501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032504  Sterimol/B1: 2.25495  Sterimol/B2: 3.06176  Sterimol/B3: 3.79719
  Sterimol/B4: 12.2691  Sterimol/L: 20.6721 
 
 Surface and Volume Properties
  Accessible surface: 745.441  Positive charged surface: 557.078  Negative charged surface: 188.363  Volume: 401.5
  Hydrophobic surface: 618.495  Hydrophilic surface: 126.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.