MMsINC Database Search


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MMsINC code: MMs00816083

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

Oc1c(cc2c(cccc2)c1\C=N\c1ncccc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C24H19N3O2/c1-16-8-2-5-11-21(16)27-24(29)19-14-17-9-3-4-10-18(17)20(23(19)28)15-26-22-12-6-7-13-25-22/h2-15,28H,1H3,(H,27,29)/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.295 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.00913	SlogP: 5.25172	Reactive groups: 0

Topological Properties
Globularity: 0.0123259	Sterimol/B1: 2.23458	Sterimol/B2: 3.77435	Sterimol/B3: 6.65295
Sterimol/B4: 6.76491	Sterimol/L: 18.5696

Surface and Volume Properties
Accessible surface: 662.102	Positive charged surface: 395.604	Negative charged surface: 255.937	Volume: 369
Hydrophobic surface: 578.109	Hydrophilic surface: 83.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.