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MMsINC code: MMs00980072

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O1c2c(OC1)cc1N(C=C3C(=NN=C3c3ccc(cc3)C)c1c2)Cc1ccccc1

InChI:

InChI=1/C25H19N3O2/c1-16-7-9-18(10-8-16)24-20-14-28(13-17-5-3-2-4-6-17)21-12-23-22(29-15-30-23)11-19(21)25(20)27-26-24/h2-12,14H,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.181 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -6.79467	SlogP: 5.10122	Reactive groups: 0

Topological Properties
Globularity: 0.0486037	Sterimol/B1: 3.53931	Sterimol/B2: 3.77516	Sterimol/B3: 5.72104
Sterimol/B4: 6.19784	Sterimol/L: 18.0443

Surface and Volume Properties
Accessible surface: 645.296	Positive charged surface: 373.123	Negative charged surface: 272.173	Volume: 375.625
Hydrophobic surface: 522.72	Hydrophilic surface: 122.576

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.