MMsINC Database Search


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MMsINC code: MMs03453414

Type: Neutral
Formula: C₂₅H₁₉N₃

SMILES:

n1ccc2c(cccc2)c1C(n1ccnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H19N3/c1-2-6-19(7-3-1)20-10-12-22(13-11-20)25(28-17-16-26-18-28)24-23-9-5-4-8-21(23)14-15-27-24/h1-18,25H/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.057 kcal/mol

Physical Properties
Molecular Weight: 361.448 g/mol	logS: -6.61795	SlogP: 5.8315	Reactive groups: 0

Topological Properties
Globularity: 0.170465	Sterimol/B1: 3.77585	Sterimol/B2: 4.39051	Sterimol/B3: 5.01416
Sterimol/B4: 7.82133	Sterimol/L: 16.8386

Surface and Volume Properties
Accessible surface: 623.71	Positive charged surface: 347.527	Negative charged surface: 255.908	Volume: 364.875
Hydrophobic surface: 588.824	Hydrophilic surface: 34.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.