MMsINC Database Search


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MMsINC code: MMs01307990

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n1n(-c2ccccc2)c(N)cc1-c1cc(n(c1C)C1CCCC1)C

InChI:

InChI=1/C20H24N4/c1-14-12-18(15(2)23(14)16-8-6-7-9-16)19-13-20(21)24(22-19)17-10-4-3-5-11-17/h3-5,10-13,16H,6-9,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.035 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -3.88604	SlogP: 4.75044	Reactive groups: 0

Topological Properties
Globularity: 0.0347516	Sterimol/B1: 2.33808	Sterimol/B2: 3.17487	Sterimol/B3: 3.56386
Sterimol/B4: 7.46905	Sterimol/L: 16.5514

Surface and Volume Properties
Accessible surface: 582.456	Positive charged surface: 367.08	Negative charged surface: 209.973	Volume: 329.5
Hydrophobic surface: 512.72	Hydrophilic surface: 69.736

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.