MMsINC Database Search


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MMsINC code: MMs01532742

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

o1nc(C)c(CN2C(=O)C(NC2=O)(Cc2ccccc2)Cc2ccccc2)c1C

InChI:

InChI=1/C23H23N3O3/c1-16-20(17(2)29-25-16)15-26-21(27)23(24-22(26)28,13-18-9-5-3-6-10-18)14-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.463 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.73426	SlogP: 3.83378	Reactive groups: 0

Topological Properties
Globularity: 0.310958	Sterimol/B1: 2.09193	Sterimol/B2: 2.52113	Sterimol/B3: 7.00939
Sterimol/B4: 7.15576	Sterimol/L: 13.5008

Surface and Volume Properties
Accessible surface: 563.858	Positive charged surface: 327.94	Negative charged surface: 235.918	Volume: 376.25
Hydrophobic surface: 500.275	Hydrophilic surface: 63.583

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.