MMsINC Database Search


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MMsINC code: MMs00190938

Type: Neutral
Formula: C₂₆H₂₁N₃

SMILES:

n1(cc(c2c1cccc2)C=1CC(=NN=C(C=1)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C26H21N3/c1-29-18-23(22-14-8-9-15-26(22)29)21-16-24(19-10-4-2-5-11-19)27-28-25(17-21)20-12-6-3-7-13-20/h2-16,18H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.035 kcal/mol

Physical Properties
Molecular Weight: 375.475 g/mol	logS: -6.58848	SlogP: 6.2182	Reactive groups: 0

Topological Properties
Globularity: 0.154145	Sterimol/B1: 2.49842	Sterimol/B2: 3.06444	Sterimol/B3: 7.39713
Sterimol/B4: 11.7261	Sterimol/L: 15.4527

Surface and Volume Properties
Accessible surface: 675.371	Positive charged surface: 394.996	Negative charged surface: 276.448	Volume: 385.375
Hydrophobic surface: 628.822	Hydrophilic surface: 46.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.