MMsINC Database Search


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MMsINC code: MMs01955631

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(c1cc(NC(=O)C)ccc1)c1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

InChI=1/C25H23N3O3/c1-16(2)30-20-13-11-18(12-14-20)24-27-23-10-5-4-9-22(23)25(28-24)31-21-8-6-7-19(15-21)26-17(3)29/h4-16H,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.646 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -7.8283	SlogP: 5.8347	Reactive groups: 0

Topological Properties
Globularity: 0.0246237	Sterimol/B1: 2.47874	Sterimol/B2: 3.0603	Sterimol/B3: 4.16474
Sterimol/B4: 11.5632	Sterimol/L: 19.0481

Surface and Volume Properties
Accessible surface: 714.467	Positive charged surface: 418.742	Negative charged surface: 284.915	Volume: 402.5
Hydrophobic surface: 582.339	Hydrophilic surface: 132.128

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.