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IBS-ZINC02220714

 MMsINC code: MMs01807050
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)CC(=O)c1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C24H27N3O4/c1-16-24(19-12-18(29-2)4-5-20(19)25-16)21(28)14-27-9-7-26(8-10-27)13-17-3-6-22-23(11-17)31-15-30-22/h3-6,11-12,25H,7-10,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.01108  SlogP: 3.48052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370142  Sterimol/B1: 2.5074  Sterimol/B2: 3.37915  Sterimol/B3: 4.5177
  Sterimol/B4: 7.94937  Sterimol/L: 21.5208 
 
 Surface and Volume Properties
  Accessible surface: 707.394  Positive charged surface: 511.372  Negative charged surface: 190.802  Volume: 402.75
  Hydrophobic surface: 581.664  Hydrophilic surface: 125.73
 
 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


MMs01807051
IBS-ZINC02220714