MMsINC Database Search


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MMsINC code: MMs00295630

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1c(cc(nc1-c1ccc(N)cc1)-c1ccccc1)-c1ccc(N)cc1

InChI:

InChI=1/C22H18N4/c23-18-10-6-16(7-11-18)21-14-20(15-4-2-1-3-5-15)25-22(26-21)17-8-12-19(24)13-9-17/h1-14H,23-24H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1106 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -7.20552	SlogP: 4.642	Reactive groups: 0

Topological Properties
Globularity: 5.6793e-07	Sterimol/B1: 2.09787	Sterimol/B2: 2.10338	Sterimol/B3: 2.55917
Sterimol/B4: 11.8985	Sterimol/L: 16.3058

Surface and Volume Properties
Accessible surface: 614.079	Positive charged surface: 327.602	Negative charged surface: 269.87	Volume: 339.5
Hydrophobic surface: 460.846	Hydrophilic surface: 153.233

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.