MMsINC Database Search


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MMsINC code: MMs00272393

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1c(cc(nc1-c1cc(N)ccc1)-c1ccccc1)-c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4581 kcal/mol

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

Topological Properties
Globularity: 0.0004935	Sterimol/B1: 2.11385	Sterimol/B2: 2.27262	Sterimol/B3: 2.49568
Sterimol/B4: 12.0615	Sterimol/L: 14.9567

Surface and Volume Properties
Accessible surface: 609.291	Positive charged surface: 329.675	Negative charged surface: 264.101	Volume: 339.125
Hydrophobic surface: 457.637	Hydrophilic surface: 151.654

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.