MMsINC Database Search


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MMsINC code: MMs01751270

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c2nc3c(nc2n(C(CC)C)c1-c1cc(ccc1)C)cccc3

InChI:

InChI=1/C20H20N4/c1-4-14(3)24-19(15-9-7-8-13(2)12-15)23-18-20(24)22-17-11-6-5-10-16(17)21-18/h5-12,14H,4H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7715 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -7.48768	SlogP: 5.02142	Reactive groups: 0

Topological Properties
Globularity: 0.0924785	Sterimol/B1: 2.37012	Sterimol/B2: 3.29997	Sterimol/B3: 6.11659
Sterimol/B4: 6.91017	Sterimol/L: 16.1981

Surface and Volume Properties
Accessible surface: 579.206	Positive charged surface: 349.249	Negative charged surface: 229.957	Volume: 320.25
Hydrophobic surface: 479.953	Hydrophilic surface: 99.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.