MMsINC Database Search


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MMsINC code: MMs02747402

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.868 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -7.4853	SlogP: 5.7317	Reactive groups: 0

Topological Properties
Globularity: 0.0189457	Sterimol/B1: 2.34708	Sterimol/B2: 4.88009	Sterimol/B3: 5.69023
Sterimol/B4: 6.31856	Sterimol/L: 22.3453

Surface and Volume Properties
Accessible surface: 725.824	Positive charged surface: 423.872	Negative charged surface: 301.952	Volume: 399.5
Hydrophobic surface: 574.297	Hydrophilic surface: 151.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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.