MMsINC Database Search


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MMsINC code: MMs01787229

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C)c1cc2CCN3C(=CC(=NC3=O)Nc3ccccc3C(C)C)c2cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.984 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -5.76793	SlogP: 4.67037	Reactive groups: 0

Topological Properties
Globularity: 0.0348064	Sterimol/B1: 2.45956	Sterimol/B2: 4.04669	Sterimol/B3: 4.63987
Sterimol/B4: 7.88085	Sterimol/L: 18.3234

Surface and Volume Properties
Accessible surface: 671.4	Positive charged surface: 481.879	Negative charged surface: 189.521	Volume: 380.875
Hydrophobic surface: 551.657	Hydrophilic surface: 119.743

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.