MMsINC Database Search


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MMsINC code: MMs01804690

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(c1ccc(OC)cc1)c1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

InChI=1/C24H22N2O3/c1-16(2)28-19-10-8-17(9-11-19)23-25-22-7-5-4-6-21(22)24(26-23)29-20-14-12-18(27-3)13-15-20/h4-16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.048 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.66923	SlogP: 5.8849	Reactive groups: 0

Topological Properties
Globularity: 0.0603781	Sterimol/B1: 2.17335	Sterimol/B2: 4.88339	Sterimol/B3: 5.20843
Sterimol/B4: 8.61581	Sterimol/L: 17.2462

Surface and Volume Properties
Accessible surface: 683.454	Positive charged surface: 434.12	Negative charged surface: 238.419	Volume: 379.125
Hydrophobic surface: 597.564	Hydrophilic surface: 85.89

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.