MMsINC Database Search


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MMsINC code: MMs00172437

Type: Neutral
Formula: C₂₄H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2c3c(ccc2)cccc3)c(cc1)C

InChI:

InChI=1/C24H17N3O2/c1-15-11-12-17(24-27-22-21(29-24)10-5-13-25-22)14-20(15)26-23(28)19-9-4-7-16-6-2-3-8-18(16)19/h2-14H,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.916 kcal/mol

Physical Properties
Molecular Weight: 379.419 g/mol	logS: -9.16037	SlogP: 5.60372	Reactive groups: 0

Topological Properties
Globularity: 0.023355	Sterimol/B1: 2.23925	Sterimol/B2: 2.6751	Sterimol/B3: 3.61105
Sterimol/B4: 10.5483	Sterimol/L: 17.7432

Surface and Volume Properties
Accessible surface: 650.013	Positive charged surface: 368.078	Negative charged surface: 271.151	Volume: 360
Hydrophobic surface: 567.787	Hydrophilic surface: 82.226

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.