MMsINC Database Search


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MMsINC code: MMs00785457

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C23H21N3O3/c1-15-9-10-26-14-20(25-22(26)11-15)16-5-4-6-17(12-16)24-23(27)19-8-7-18(28-2)13-21(19)29-3/h4-14H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.188 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.41205	SlogP: 4.7072	Reactive groups: 0

Topological Properties
Globularity: 0.03083	Sterimol/B1: 2.20139	Sterimol/B2: 2.85138	Sterimol/B3: 4.67036
Sterimol/B4: 10.2384	Sterimol/L: 20.0285

Surface and Volume Properties
Accessible surface: 690.005	Positive charged surface: 454.782	Negative charged surface: 235.224	Volume: 371.75
Hydrophobic surface: 616.178	Hydrophilic surface: 73.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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.