MMsINC Database Search


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MMsINC code: MMs03175929

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1(cc(c2c1cccc2)/C(=N\c1ccccc1)/Nc1ccccc1)C

InChI:

InChI=1/C22H19N3/c1-25-16-20(19-14-8-9-15-21(19)25)22(23-17-10-4-2-5-11-17)24-18-12-6-3-7-13-18/h2-16H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.456 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -5.45741	SlogP: 5.7279	Reactive groups: 0

Topological Properties
Globularity: 0.0822591	Sterimol/B1: 2.23978	Sterimol/B2: 4.32191	Sterimol/B3: 6.03642
Sterimol/B4: 7.17382	Sterimol/L: 14.5469

Surface and Volume Properties
Accessible surface: 582.771	Positive charged surface: 343.111	Negative charged surface: 235.423	Volume: 333.125
Hydrophobic surface: 559.978	Hydrophilic surface: 22.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.