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MMsINC code: MMs01685712

Type: Tautomer
Formula: C₂₅H₂₅N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)Cn1c2c(nc1COc1ccc(cc1)C)cccc2

InChI:

InChI=1/C25H25N3O3/c1-3-30-23-11-7-5-9-21(23)27-25(29)16-28-22-10-6-4-8-20(22)26-24(28)17-31-19-14-12-18(2)13-15-19/h4-15H,3,16-17H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.309 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -6.19663	SlogP: 5.49392	Reactive groups: 0

Topological Properties
Globularity: 0.176936	Sterimol/B1: 2.23334	Sterimol/B2: 3.27104	Sterimol/B3: 7.59094
Sterimol/B4: 10.0456	Sterimol/L: 16.218

Surface and Volume Properties
Accessible surface: 739.204	Positive charged surface: 461.572	Negative charged surface: 277.632	Volume: 409.25
Hydrophobic surface: 653.665	Hydrophilic surface: 85.539

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

search links for this molecule:

Parent related molecule:

MMs01685711
ENAMINE-ZINC06608463