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CHEMBLOCK-ZINC02867346

 MMsINC code: MMs00533950
Type: Neutral
Formula: C21H27N3O5
SMILES:   OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CCCNC(=O)N)C(O)=O
InChI:   InChI=1/C21H27N3O5/c22-20(28)23-14-4-5-17(19(26)27)24-18(25)16-8-6-15(7-9-16)10-13-21(29)11-2-1-3-12-21/h6-9,17,29H,1-5,11-12,14H2,(H,24,25)(H,26,27)(H3,22,23,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -4.22057  SlogP: 1.36481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476514  Sterimol/B1: 2.46439  Sterimol/B2: 3.81749  Sterimol/B3: 5.13698
  Sterimol/B4: 9.27724  Sterimol/L: 17.9026 
 
 Surface and Volume Properties
  Accessible surface: 723.662  Positive charged surface: 479.057  Negative charged surface: 244.605  Volume: 382.875
  Hydrophobic surface: 429.288  Hydrophilic surface: 294.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs00533951
CHEMBLOCK-ZINC02867346