MMsINC Database Search


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MMsINC code: MMs00680426

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C(=O)Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O3/c1-29-21-14-13-17(15-22(21)30-2)23-20(24(28)25-18-9-5-3-6-10-18)16-27(26-23)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.025 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.00472	SlogP: 4.8088	Reactive groups: 0

Topological Properties
Globularity: 0.0558182	Sterimol/B1: 2.52452	Sterimol/B2: 3.56852	Sterimol/B3: 4.89266
Sterimol/B4: 12.1155	Sterimol/L: 16.2217

Surface and Volume Properties
Accessible surface: 696.503	Positive charged surface: 436.331	Negative charged surface: 260.172	Volume: 385
Hydrophobic surface: 628.654	Hydrophilic surface: 67.849

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.