MMsINC Database Search


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MMsINC code: MMs00680398

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C(=O)Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C25H23N3O3/c1-17-9-12-19(13-10-17)26-25(29)21-16-28(20-7-5-4-6-8-20)27-24(21)18-11-14-22(30-2)23(15-18)31-3/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)=140.221 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -6.47864	SlogP: 5.11722	Reactive groups: 0

Topological Properties
Globularity: 0.0406456	Sterimol/B1: 3.43263	Sterimol/B2: 3.8865	Sterimol/B3: 5.62473
Sterimol/B4: 10.2636	Sterimol/L: 17.8252

Surface and Volume Properties
Accessible surface: 735.324	Positive charged surface: 464.607	Negative charged surface: 270.717	Volume: 404.5
Hydrophobic surface: 665.924	Hydrophilic surface: 69.4

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.