MMsINC Database Search


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MMsINC code: MMs02610209

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1c(cc(nc1C)N(CC)CC)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C20H22N4/c1-4-24(5-2)20-12-19(22-15(3)23-20)18-11-17(13-21-14-18)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1659 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -4.73654	SlogP: 4.36022	Reactive groups: 0

Topological Properties
Globularity: 0.0242132	Sterimol/B1: 2.1101	Sterimol/B2: 2.55145	Sterimol/B3: 4.34929
Sterimol/B4: 8.07838	Sterimol/L: 17.6552

Surface and Volume Properties
Accessible surface: 608.424	Positive charged surface: 393.453	Negative charged surface: 197.928	Volume: 333.875
Hydrophobic surface: 505.152	Hydrophilic surface: 103.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.