MMsINC Database Search


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MMsINC code: MMs01963336

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

n1cnc2n(Cc3ccccc3)c(C)c(c2c1N1CCCCC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3271 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -4.94329	SlogP: 4.35314	Reactive groups: 0

Topological Properties
Globularity: 0.118221	Sterimol/B1: 2.75304	Sterimol/B2: 3.82535	Sterimol/B3: 4.1709
Sterimol/B4: 7.47199	Sterimol/L: 15.4722

Surface and Volume Properties
Accessible surface: 570.848	Positive charged surface: 412.077	Negative charged surface: 155.666	Volume: 334
Hydrophobic surface: 504.959	Hydrophilic surface: 65.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.