MMsINC Database Search


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MMsINC code: MMs00882274

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n12nc(cc1N=C(C=C2N1CC(CC(C1)C)C)C)-c1ccccc1

InChI:

InChI=1/C20H24N4/c1-14-9-15(2)13-23(12-14)20-10-16(3)21-19-11-18(22-24(19)20)17-7-5-4-6-8-17/h4-8,10-11,14-15H,9,12-13H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.05 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -4.71612	SlogP: 4.4324	Reactive groups: 0

Topological Properties
Globularity: 0.0957702	Sterimol/B1: 2.25262	Sterimol/B2: 4.02236	Sterimol/B3: 4.46981
Sterimol/B4: 9.50336	Sterimol/L: 15.9647

Surface and Volume Properties
Accessible surface: 596.662	Positive charged surface: 391.287	Negative charged surface: 205.376	Volume: 333.875
Hydrophobic surface: 516.374	Hydrophilic surface: 80.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.