MMsINC Database Search


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MMsINC code: MMs02150301

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O1CCOc2c1cc(NC(=O)c1n(nc(c1)C(C)(C)C)Cc1ccccc1)cc2

InChI:

InChI=1/C23H25N3O3/c1-23(2,3)21-14-18(26(25-21)15-16-7-5-4-6-8-16)22(27)24-17-9-10-19-20(13-17)29-12-11-28-19/h4-10,13-14H,11-12,15H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.288 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -4.77404	SlogP: 4.5188	Reactive groups: 0

Topological Properties
Globularity: 0.0496113	Sterimol/B1: 2.14059	Sterimol/B2: 3.0368	Sterimol/B3: 5.35404
Sterimol/B4: 9.1561	Sterimol/L: 18.2023

Surface and Volume Properties
Accessible surface: 673.592	Positive charged surface: 447.153	Negative charged surface: 226.439	Volume: 382.625
Hydrophobic surface: 560.761	Hydrophilic surface: 112.831

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.