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IFLAB-ZINC04339786

 MMsINC code: MMs02044012
Type: Neutral
Formula: C23H26N2O5
SMILES:   O\1c2c(ccc(O)c2CN2CCN(CC2)C)C(=O)/C/1=C\c1cc(OC)ccc1OC
InChI:   InChI=1/C23H26N2O5/c1-24-8-10-25(11-9-24)14-18-19(26)6-5-17-22(27)21(30-23(17)18)13-15-12-16(28-2)4-7-20(15)29-3/h4-7,12-13,26H,8-11,14H2,1-3H3/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -4.20548  SlogP: 3.0394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143351  Sterimol/B1: 2.25497  Sterimol/B2: 2.43634  Sterimol/B3: 6.15961
  Sterimol/B4: 10.52  Sterimol/L: 15.0149 
 
 Surface and Volume Properties
  Accessible surface: 671.105  Positive charged surface: 528.495  Negative charged surface: 142.61  Volume: 392.625
  Hydrophobic surface: 569.556  Hydrophilic surface: 101.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02044013
IFLAB-ZINC04339786