MMsINC Database Search


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MMsINC code: MMs02150582

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(c1ccc(cc1)C(C)(C)C)c1ncc(NC(=O)Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C23H25N3O3/c1-23(2,3)16-8-11-19(12-9-16)29-21-13-10-18(15-24-21)26-22(27)25-17-6-5-7-20(14-17)28-4/h5-15H,1-4H3,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.534 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -6.15784	SlogP: 5.824	Reactive groups: 0

Topological Properties
Globularity: 0.0353717	Sterimol/B1: 2.34467	Sterimol/B2: 4.60855	Sterimol/B3: 4.78871
Sterimol/B4: 5.06483	Sterimol/L: 21.7494

Surface and Volume Properties
Accessible surface: 711.746	Positive charged surface: 484.883	Negative charged surface: 226.863	Volume: 386.875
Hydrophobic surface: 582.013	Hydrophilic surface: 129.733

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.