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PUBCHEM-ZINC05790298

 MMsINC code: MMs03386614
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1cc(ccc1OC)C1N(CCO)C(=O)c2[nH]nc(c12)-c1cc(cc(C)c1O)C
InChI:   InChI=1/C23H25N3O5/c1-12-9-13(2)22(28)15(10-12)19-18-20(25-24-19)23(29)26(7-8-27)21(18)14-5-6-16(30-3)17(11-14)31-4/h5-6,9-11,21,27-28H,7-8H2,1-4H3,(H,24,25)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=138.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.47012  SlogP: 3.04934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334866  Sterimol/B1: 3.043  Sterimol/B2: 6.18362  Sterimol/B3: 7.19183
  Sterimol/B4: 8.29541  Sterimol/L: 14.5274 
 
 Surface and Volume Properties
  Accessible surface: 663.337  Positive charged surface: 492.337  Negative charged surface: 171.001  Volume: 394.75
  Hydrophobic surface: 472.793  Hydrophilic surface: 190.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.