MMsINC Database Search


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MMsINC code: MMs00974035

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O(C)c1c(OC)cc(NC2N(Cc3ccccc3)C(=O)c3c2cccc3)cc1OC

InChI:

InChI=1/C24H24N2O4/c1-28-20-13-17(14-21(29-2)22(20)30-3)25-23-18-11-7-8-12-19(18)24(27)26(23)15-16-9-5-4-6-10-16/h4-14,23,25H,15H2,1-3H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.839 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -4.93799	SlogP: 4.841	Reactive groups: 0

Topological Properties
Globularity: 0.230982	Sterimol/B1: 2.23246	Sterimol/B2: 4.69635	Sterimol/B3: 6.96847
Sterimol/B4: 8.3223	Sterimol/L: 14.6942

Surface and Volume Properties
Accessible surface: 658.141	Positive charged surface: 458.157	Negative charged surface: 199.983	Volume: 395.5
Hydrophobic surface: 584.958	Hydrophilic surface: 73.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.