MMsINC Database Search


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MMsINC code: MMs00285503

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1c2c(nc(Nc3ccccc3C)c1Nc1ccccc1C)cccc2

InChI:

InChI=1/C22H20N4/c1-15-9-3-5-11-17(15)23-21-22(24-18-12-6-4-10-16(18)2)26-20-14-8-7-13-19(20)25-21/h3-14H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.391 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -4.86818	SlogP: 5.73384	Reactive groups: 0

Topological Properties
Globularity: 0.0574932	Sterimol/B1: 2.40539	Sterimol/B2: 2.53234	Sterimol/B3: 4.75884
Sterimol/B4: 10.4428	Sterimol/L: 16.2158

Surface and Volume Properties
Accessible surface: 607.804	Positive charged surface: 352.231	Negative charged surface: 255.573	Volume: 341
Hydrophobic surface: 569.58	Hydrophilic surface: 38.224

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.