MMsINC Database Search


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MMsINC code: MMs00980069

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O1CCOc2c1cc1C3=NN=C(C3=CN(c1c2)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H19N3O2/c1-3-7-17(8-4-1)15-28-16-20-24(18-9-5-2-6-10-18)26-27-25(20)19-13-22-23(14-21(19)28)30-12-11-29-22/h1-10,13-14,16H,11-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.498 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -6.61525	SlogP: 4.8353	Reactive groups: 0

Topological Properties
Globularity: 0.0526193	Sterimol/B1: 2.22327	Sterimol/B2: 2.2658	Sterimol/B3: 5.06956
Sterimol/B4: 9.7227	Sterimol/L: 17.5371

Surface and Volume Properties
Accessible surface: 637.323	Positive charged surface: 381.217	Negative charged surface: 256.105	Volume: 374.75
Hydrophobic surface: 552.288	Hydrophilic surface: 85.035

Pharmacophoric Properties
Hydrogen bond donors: 0	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.