MMsINC Database Search


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MMsINC code: MMs00582326

Type: Neutral
Formula: C₂₅H₁₇N₃O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C25H17N3O/c29-25(28-22-14-6-10-18-11-7-15-26-24(18)22)20-16-23(17-8-2-1-3-9-17)27-21-13-5-4-12-19(20)21/h1-16H,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.639 kcal/mol

Physical Properties
Molecular Weight: 375.431 g/mol	logS: -6.92713	SlogP: 5.7023	Reactive groups: 0

Topological Properties
Globularity: 0.0203559	Sterimol/B1: 2.47226	Sterimol/B2: 2.65522	Sterimol/B3: 3.3606
Sterimol/B4: 11.2458	Sterimol/L: 16.3783

Surface and Volume Properties
Accessible surface: 641.304	Positive charged surface: 350.067	Negative charged surface: 274.746	Volume: 363.125
Hydrophobic surface: 582.942	Hydrophilic surface: 58.362

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.