MMsINC Database Search


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MMsINC code: MMs03390718

Type: Neutral
Formula: C₂₃H₂₂N₄

SMILES:

n1nn(c2c1cccc2)C(C(Nc1ccccc1)c1ccc(cc1)C)C=C

InChI:

InChI=1/C23H22N4/c1-3-21(27-22-12-8-7-11-20(22)25-26-27)23(18-15-13-17(2)14-16-18)24-19-9-5-4-6-10-19/h3-16,21,23-24H,1H2,2H3/t21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.988 kcal/mol

Physical Properties
Molecular Weight: 354.457 g/mol	logS: -5.37952	SlogP: 5.51122	Reactive groups: 0

Topological Properties
Globularity: 0.182382	Sterimol/B1: 3.01646	Sterimol/B2: 4.00021	Sterimol/B3: 5.25217
Sterimol/B4: 9.1428	Sterimol/L: 15.793

Surface and Volume Properties
Accessible surface: 635.001	Positive charged surface: 347.631	Negative charged surface: 287.371	Volume: 365.75
Hydrophobic surface: 550.771	Hydrophilic surface: 84.23

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

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.