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PUBCHEM-ZINC06910772

 MMsINC code: MMs03900651
Type: Neutral
Formula: C22H31N3O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C(C)C)C(CC)C
InChI:   InChI=1/C22H31N3O4/c1-7-14(5)19(22(28)29)24-21(27)18(12(2)3)23-20(26)17-11-15-10-13(4)8-9-16(15)25(17)6/h8-12,14,18-19H,7H2,1-6H3,(H,23,26)(H,24,27)(H,28,29)/t14-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -4.48689  SlogP: 3.21582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480964  Sterimol/B1: 3.36757  Sterimol/B2: 4.05282  Sterimol/B3: 4.1376
  Sterimol/B4: 6.79793  Sterimol/L: 20.2473 
 
 Surface and Volume Properties
  Accessible surface: 700.183  Positive charged surface: 449.923  Negative charged surface: 244.822  Volume: 398.375
  Hydrophobic surface: 506.663  Hydrophilic surface: 193.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03900652
PUBCHEM-ZINC06910772