MMsINC Database Search


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MMsINC code: MMs00709033

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n1c2c(n(Cc3ccccc3)c1CN1CCN(CC1)C)cccc2

InChI:

InChI=1/C20H24N4/c1-22-11-13-23(14-12-22)16-20-21-18-9-5-6-10-19(18)24(20)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5942 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -3.21649	SlogP: 3.3648	Reactive groups: 0

Topological Properties
Globularity: 0.189841	Sterimol/B1: 2.30434	Sterimol/B2: 4.4269	Sterimol/B3: 5.5905
Sterimol/B4: 6.47181	Sterimol/L: 14.7986

Surface and Volume Properties
Accessible surface: 550.234	Positive charged surface: 397.262	Negative charged surface: 152.972	Volume: 332.875
Hydrophobic surface: 514.077	Hydrophilic surface: 36.157

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

MMs00709036
CHEMBRIDGE-ZINC02433588