MMsINC Database Search


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MMsINC code: MMs00737812

Type: Neutral
Formula: C₂₅H₁₇N₃O₂

SMILES:

Oc1ccc2c(cccc2)c1C=1c2c(cccc2)C(=O)/C(=N/Nc2ncccc2)/C=1

InChI:

InChI=1/C25H17N3O2/c29-22-13-12-16-7-1-2-8-17(16)24(22)20-15-21(27-28-23-11-5-6-14-26-23)25(30)19-10-4-3-9-18(19)20/h1-15,29H,(H,26,28)/b27-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.197 kcal/mol

Physical Properties
Molecular Weight: 391.43 g/mol	logS: -6.61182	SlogP: 4.85379	Reactive groups: 0

Topological Properties
Globularity: 0.122975	Sterimol/B1: 2.62901	Sterimol/B2: 2.80706	Sterimol/B3: 7.16786
Sterimol/B4: 9.23413	Sterimol/L: 16.9484

Surface and Volume Properties
Accessible surface: 649.67	Positive charged surface: 369.696	Negative charged surface: 273.288	Volume: 371.25
Hydrophobic surface: 536.218	Hydrophilic surface: 113.452

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.