MMsINC Database Search


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MMsINC code: MMs00222686

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O(CCn1c2c(nc1NC(=O)c1ccc(OC)cc1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C24H23N3O4/c1-29-18-9-7-17(8-10-18)23(28)26-24-25-21-5-3-4-6-22(21)27(24)15-16-31-20-13-11-19(30-2)12-14-20/h3-14H,15-16H2,1-2H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.79 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -6.2158	SlogP: 4.6512	Reactive groups: 0

Topological Properties
Globularity: 0.106394	Sterimol/B1: 2.6603	Sterimol/B2: 3.89949	Sterimol/B3: 4.56955
Sterimol/B4: 12.5994	Sterimol/L: 16.1859

Surface and Volume Properties
Accessible surface: 731.324	Positive charged surface: 479.11	Negative charged surface: 252.214	Volume: 401.625
Hydrophobic surface: 642.009	Hydrophilic surface: 89.315

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.