MMsINC Database Search


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MMsINC code: MMs00336155

Type: Neutral
Formula: C₂₄H₁₇N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C24H17N3O2/c28-23-19(17-10-4-6-12-20(17)26-23)14-22-25-21-13-7-5-11-18(21)24(29)27(22)15-16-8-2-1-3-9-16/h1-14H,15H2,(H,26,28)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.639 kcal/mol

Physical Properties
Molecular Weight: 379.419 g/mol	logS: -6.4876	SlogP: 4.6747	Reactive groups: 0

Topological Properties
Globularity: 0.184839	Sterimol/B1: 2.37428	Sterimol/B2: 3.08895	Sterimol/B3: 6.23519
Sterimol/B4: 9.72845	Sterimol/L: 14.0403

Surface and Volume Properties
Accessible surface: 599.755	Positive charged surface: 330.389	Negative charged surface: 269.366	Volume: 355.5
Hydrophobic surface: 476.498	Hydrophilic surface: 123.257

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: 0

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Ions/Tautomers related molecules: no related molecules available.