MMsINC Database Search


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MMsINC code: MMs01399785

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1COC(=O)Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C25H23N3O3/c1-18-8-12-21(13-9-18)26-25(29)31-17-20-16-28(22-6-4-3-5-7-22)27-24(20)19-10-14-23(30-2)15-11-19/h3-16H,17H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.681 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -6.50508	SlogP: 5.87142	Reactive groups: 0

Topological Properties
Globularity: 0.0187683	Sterimol/B1: 2.73889	Sterimol/B2: 3.11579	Sterimol/B3: 7.44564
Sterimol/B4: 9.58273	Sterimol/L: 19.2593

Surface and Volume Properties
Accessible surface: 745.614	Positive charged surface: 445.336	Negative charged surface: 300.278	Volume: 406
Hydrophobic surface: 649.036	Hydrophilic surface: 96.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.