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CHEMBLOCK-ZINC01427156

 MMsINC code: MMs00521652
Type: Neutral
Formula: C21H23N3O4
SMILES:   OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(Cc1[nH]cnc1)C(O)=O
InChI:   InChI=1/C21H23N3O4/c25-19(24-18(20(26)27)12-17-13-22-14-23-17)16-6-4-15(5-7-16)8-11-21(28)9-2-1-3-10-21/h4-7,13-14,18,28H,1-3,9-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.28376  SlogP: 1.88208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726132  Sterimol/B1: 2.30169  Sterimol/B2: 4.14902  Sterimol/B3: 5.95503
  Sterimol/B4: 6.72753  Sterimol/L: 17.4568 
 
 Surface and Volume Properties
  Accessible surface: 668.237  Positive charged surface: 449.095  Negative charged surface: 219.143  Volume: 365.375
  Hydrophobic surface: 467.197  Hydrophilic surface: 201.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.