MMsINC Database Search


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MMsINC code: MMs00986953

Type: Neutral
Formula: C₂₅H₂₅N₃O₃

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)COc2cc(ccc2C(C)C)C)c1C

InChI:

InChI=1/C25H25N3O3/c1-15(2)18-11-10-16(3)13-22(18)30-14-23(29)27-20-8-5-7-19(17(20)4)25-28-24-21(31-25)9-6-12-26-24/h5-13,15H,14H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.872 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -9.02414	SlogP: 5.64754	Reactive groups: 0

Topological Properties
Globularity: 0.0274886	Sterimol/B1: 1.969	Sterimol/B2: 3.07449	Sterimol/B3: 4.36908
Sterimol/B4: 9.19473	Sterimol/L: 21.1312

Surface and Volume Properties
Accessible surface: 737.983	Positive charged surface: 470.664	Negative charged surface: 267.32	Volume: 406.625
Hydrophobic surface: 607.726	Hydrophilic surface: 130.257

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.