MMsINC Database Search


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MMsINC code: MMs00506138

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O1C(=N\C(=C/c2cc3cc(ccc3nc2N2CCOCC2)C)\C1=O)c1ccccc1

InChI:

InChI=1/C24H21N3O3/c1-16-7-8-20-18(13-16)14-19(22(25-20)27-9-11-29-12-10-27)15-21-24(28)30-23(26-21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.54 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.64962	SlogP: 3.72432	Reactive groups: 0

Topological Properties
Globularity: 0.037876	Sterimol/B1: 2.39903	Sterimol/B2: 2.949	Sterimol/B3: 3.62344
Sterimol/B4: 11.6256	Sterimol/L: 17.4164

Surface and Volume Properties
Accessible surface: 667.85	Positive charged surface: 424.953	Negative charged surface: 236.98	Volume: 381.25
Hydrophobic surface: 551.024	Hydrophilic surface: 116.826

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.