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PUBCHEM-ZINC06763426

 MMsINC code: MMs03856935
Type: Neutral
Formula: C21H29N3O4
SMILES:   OCC(NC(=O)C(CC=C)CC(=O)NC(CO)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H29N3O4/c1-3-6-15(10-20(27)23-14(2)12-25)21(28)24-17(13-26)9-16-11-22-19-8-5-4-7-18(16)19/h3-5,7-8,11,14-15,17,22,25-26H,1,6,9-10,12-13H2,2H3,(H,23,27)(H,24,28)/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -2.62053  SlogP: 1.26687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107597  Sterimol/B1: 3.62805  Sterimol/B2: 4.4824  Sterimol/B3: 4.78902
  Sterimol/B4: 8.68983  Sterimol/L: 15.5698 
 
 Surface and Volume Properties
  Accessible surface: 679.026  Positive charged surface: 468.659  Negative charged surface: 207.868  Volume: 384.75
  Hydrophobic surface: 442.23  Hydrophilic surface: 236.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.