MMsINC Database Search


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MMsINC code: MMs01956231

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(c1ccccc1OC(C)C)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C24H22N2O4/c1-15(2)29-19-12-6-7-13-20(19)30-24-16-9-4-5-11-18(16)25-23(26-24)17-10-8-14-21(28-3)22(17)27/h4-15,27H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.689 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -7.30728	SlogP: 5.5905	Reactive groups: 0

Topological Properties
Globularity: 0.0518066	Sterimol/B1: 3.66869	Sterimol/B2: 3.81785	Sterimol/B3: 5.64109
Sterimol/B4: 8.78535	Sterimol/L: 16.5763

Surface and Volume Properties
Accessible surface: 673.891	Positive charged surface: 443.412	Negative charged surface: 220.455	Volume: 384.25
Hydrophobic surface: 573.214	Hydrophilic surface: 100.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.