MMsINC Database Search


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MMsINC code: MMs02697050

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

n1c2c(n(Cc3ccccc3)c1Nc1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C22H22N4/c1-25(2)19-14-12-18(13-15-19)23-22-24-20-10-6-7-11-21(20)26(22)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3483 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -5.61596	SlogP: 5.1606	Reactive groups: 0

Topological Properties
Globularity: 0.0886221	Sterimol/B1: 2.48472	Sterimol/B2: 5.30466	Sterimol/B3: 5.83571
Sterimol/B4: 6.6196	Sterimol/L: 16.2593

Surface and Volume Properties
Accessible surface: 621.48	Positive charged surface: 409.597	Negative charged surface: 211.884	Volume: 354.875
Hydrophobic surface: 586.468	Hydrophilic surface: 35.012

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.