MMsINC Database Search


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MMsINC code: MMs01956178

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

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

InChI:

InChI=1/C25H23N3O3/c1-16(2)30-20-12-8-18(9-13-20)24-27-23-7-5-4-6-22(23)25(28-24)31-21-14-10-19(11-15-21)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)=113.346 kcal/mol

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

Topological Properties
Globularity: 0.056884	Sterimol/B1: 1.99531	Sterimol/B2: 4.21864	Sterimol/B3: 5.26932
Sterimol/B4: 10.7271	Sterimol/L: 17.2349

Surface and Volume Properties
Accessible surface: 721.125	Positive charged surface: 436.596	Negative charged surface: 274.184	Volume: 401.5
Hydrophobic surface: 592.497	Hydrophilic surface: 128.628

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.