MMsINC Database Search


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MMsINC code: MMs03290613

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n1c(N)c2N=C(CC(Nc2nc1N)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H20N6/c1-12-7-9-14(10-8-12)15-11-16(13-5-3-2-4-6-13)24-19-17(23-15)18(21)25-20(22)26-19/h2-10,16H,11H2,1H3,(H5,21,22,24,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4528 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -5.24634	SlogP: 3.72262	Reactive groups: 0

Topological Properties
Globularity: 0.189106	Sterimol/B1: 4.26817	Sterimol/B2: 4.56767	Sterimol/B3: 4.85498
Sterimol/B4: 5.7568	Sterimol/L: 15.7285

Surface and Volume Properties
Accessible surface: 579.422	Positive charged surface: 381.63	Negative charged surface: 197.792	Volume: 331.25
Hydrophobic surface: 387.896	Hydrophilic surface: 191.526

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.