MMsINC Database Search


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MMsINC code: MMs02738689

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1cc(n(C)c1NCc1cccnc1)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20N4/c1-26-21(16-25-22(26)24-15-17-6-5-13-23-14-17)20-11-9-19(10-12-20)18-7-3-2-4-8-18/h2-14,16H,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3063 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -5.61263	SlogP: 5.3868	Reactive groups: 0

Topological Properties
Globularity: 0.0178061	Sterimol/B1: 2.91515	Sterimol/B2: 3.26017	Sterimol/B3: 3.85504
Sterimol/B4: 5.91172	Sterimol/L: 21.4142

Surface and Volume Properties
Accessible surface: 624.664	Positive charged surface: 404.026	Negative charged surface: 210.425	Volume: 347.625
Hydrophobic surface: 568.653	Hydrophilic surface: 56.011

Pharmacophoric Properties
Hydrogen bond donors: 1	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.