MMsINC Database Search


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MMsINC code: MMs00856714

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(cc3)C(C)(C)C)c(OC)cc1)cccc2

InChI:

InChI=1/C25H24N2O3/c1-25(2,3)18-12-9-16(10-13-18)23(28)26-20-15-17(11-14-21(20)29-4)24-27-19-7-5-6-8-22(19)30-24/h5-15H,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.724 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.7405	SlogP: 6.0532	Reactive groups: 0

Topological Properties
Globularity: 0.0206437	Sterimol/B1: 2.04569	Sterimol/B2: 4.70018	Sterimol/B3: 5.0564
Sterimol/B4: 8.65941	Sterimol/L: 20.2087

Surface and Volume Properties
Accessible surface: 709.294	Positive charged surface: 449.679	Negative charged surface: 259.614	Volume: 395.25
Hydrophobic surface: 580.532	Hydrophilic surface: 128.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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.