MMsINC Database Search


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MMsINC code: MMs00900535

Type: Neutral
Formula: C₂₄H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)COc2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C24H17N3O3/c28-22(15-29-20-11-10-16-5-1-2-6-17(16)14-20)26-19-8-3-7-18(13-19)24-27-23-21(30-24)9-4-12-25-23/h1-14H,15H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.875 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -9.07672	SlogP: 5.0605	Reactive groups: 0

Topological Properties
Globularity: 0.0115755	Sterimol/B1: 2.75284	Sterimol/B2: 2.9767	Sterimol/B3: 5.00037
Sterimol/B4: 7.72057	Sterimol/L: 20.8269

Surface and Volume Properties
Accessible surface: 692.488	Positive charged surface: 398.639	Negative charged surface: 283.035	Volume: 369.5
Hydrophobic surface: 572.677	Hydrophilic surface: 119.811

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.