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IFLAB-ZINC04339826

 MMsINC code: MMs02044046
Type: Neutral
Formula: C23H26N2O5
SMILES:   O\1c2c(ccc(O)c2CN2CCN(CC2)CCO)C(=O)/C/1=C/c1cc(OC)ccc1
InChI:   InChI=1/C23H26N2O5/c1-29-17-4-2-3-16(13-17)14-21-22(28)18-5-6-20(27)19(23(18)30-21)15-25-9-7-24(8-10-25)11-12-26/h2-6,13-14,26-27H,7-12,15H2,1H3/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.95256  SlogP: 2.3933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.23193  Sterimol/B1: 2.11366  Sterimol/B2: 5.73132  Sterimol/B3: 6.3893
  Sterimol/B4: 7.1769  Sterimol/L: 13.7294 
 
 Surface and Volume Properties
  Accessible surface: 643.916  Positive charged surface: 475.678  Negative charged surface: 168.239  Volume: 387.875
  Hydrophobic surface: 511.134  Hydrophilic surface: 132.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02044047
IFLAB-ZINC04339826