MMsINC Database Search


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MMsINC code: MMs00788741

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1)Cc1cccnc1)cccc2

InChI:

InChI=1/C23H19N3O2/c27-22-20(13-19-10-4-5-11-21(19)25-22)16-26(15-17-7-6-12-24-14-17)23(28)18-8-2-1-3-9-18/h1-14H,15-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.929 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -4.56902	SlogP: 4.0261	Reactive groups: 0

Topological Properties
Globularity: 0.124854	Sterimol/B1: 2.35245	Sterimol/B2: 3.33379	Sterimol/B3: 5.55883
Sterimol/B4: 10.2859	Sterimol/L: 15.0373

Surface and Volume Properties
Accessible surface: 610.084	Positive charged surface: 360.343	Negative charged surface: 249.742	Volume: 357.5
Hydrophobic surface: 506.641	Hydrophilic surface: 103.443

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.