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NCID-ZINC05496652

 MMsINC code: MMs02468035
Type: Neutral
Formula: C22H27N3O6
SMILES:   O(C)c1cc2[nH]c3c(c2cc1)C(O)C1(O)N(C3CC(O)(C)C)C(=O)C2N(CCC2)
C1=O
InChI:   InChI=1/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.473 g/mol  logS: -3.11295  SlogP: 1.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114567  Sterimol/B1: 3.33655  Sterimol/B2: 3.7756  Sterimol/B3: 5.07651
  Sterimol/B4: 7.51621  Sterimol/L: 17.1217 
 
 Surface and Volume Properties
  Accessible surface: 605.456  Positive charged surface: 436.135  Negative charged surface: 166.357  Volume: 377.75
  Hydrophobic surface: 451.462  Hydrophilic surface: 153.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.