MMsINC Database Search


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MMsINC code: MMs01763142

Type: Tautomer
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C)c1ccc(N(C(=O)c2ccccc2)Cc2cc3c(nc2O)cccc3)cc1

InChI:

InChI=1/C24H20N2O3/c1-29-21-13-11-20(12-14-21)26(24(28)17-7-3-2-4-8-17)16-19-15-18-9-5-6-10-22(18)25-23(19)27/h2-15H,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.325 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -5.60501	SlogP: 5.0624	Reactive groups: 0

Topological Properties
Globularity: 0.112802	Sterimol/B1: 2.257	Sterimol/B2: 3.51766	Sterimol/B3: 4.71493
Sterimol/B4: 10.0824	Sterimol/L: 16.2596

Surface and Volume Properties
Accessible surface: 618.494	Positive charged surface: 376.688	Negative charged surface: 236.548	Volume: 367.625
Hydrophobic surface: 525.317	Hydrophilic surface: 93.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01763141
IBS-ZINC01241039