MMsINC Database Search


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MMsINC code: MMs01856998

Type: Neutral
Formula: C₂₅H₂₅N₃O₃

SMILES:

o1nc(nc1-c1ccc(cc1)C(C)(C)C)-c1ccc(nc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C25H25N3O3/c1-25(2,3)18-10-6-17(7-11-18)23-27-22(28-31-23)20-14-15-21(26-24(20)30-5)16-8-12-19(29-4)13-9-16/h6-15H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.499 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -9.60621	SlogP: 5.7803	Reactive groups: 0

Topological Properties
Globularity: 0.0104965	Sterimol/B1: 2.37591	Sterimol/B2: 4.07169	Sterimol/B3: 4.87329
Sterimol/B4: 6.78832	Sterimol/L: 23.3477

Surface and Volume Properties
Accessible surface: 722.782	Positive charged surface: 474.086	Negative charged surface: 243.104	Volume: 409.875
Hydrophobic surface: 595.615	Hydrophilic surface: 127.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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.