MMsINC Database Search


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MMsINC code: MMs01784406

Type: Neutral
Formula: C₂₀H₂₄N₄

SMILES:

[nH]1c2c(ncnc2N2CC3(CC(CC2C3)(C)C)C)c2c1cccc2

InChI:

InChI=1/C20H24N4/c1-19(2)8-13-9-20(3,10-19)11-24(13)18-17-16(21-12-22-18)14-6-4-5-7-15(14)23-17/h4-7,12-13,23H,8-11H2,1-3H3/t13-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.896 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -5.04509	SlogP: 4.5161	Reactive groups: 0

Topological Properties
Globularity: 0.166302	Sterimol/B1: 2.44473	Sterimol/B2: 4.07567	Sterimol/B3: 4.56042
Sterimol/B4: 6.60818	Sterimol/L: 15.0709

Surface and Volume Properties
Accessible surface: 545.135	Positive charged surface: 376.392	Negative charged surface: 163.382	Volume: 324.75
Hydrophobic surface: 426.1	Hydrophilic surface: 119.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.