MMsINC Database Search


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MMsINC code: MMs03109562

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O(C)c1ccccc1-c1cc2c(ncnc2NCc2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C24H23N3O3/c1-28-18-10-8-17(23(13-18)30-3)14-25-24-20-12-16(9-11-21(20)26-15-27-24)19-6-4-5-7-22(19)29-2/h4-13,15H,14H2,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.481 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -6.58756	SlogP: 5.2011	Reactive groups: 0

Topological Properties
Globularity: 0.143652	Sterimol/B1: 2.47582	Sterimol/B2: 3.16436	Sterimol/B3: 7.06449
Sterimol/B4: 10.1869	Sterimol/L: 16.7803

Surface and Volume Properties
Accessible surface: 708.44	Positive charged surface: 521.845	Negative charged surface: 177.634	Volume: 391.875
Hydrophobic surface: 614.415	Hydrophilic surface: 94.025

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.