MMsINC Database Search


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MMsINC code: MMs01856682

Type: Neutral
Formula: C₂₂H₂₀N₆

SMILES:

n1c-2n(nc1C(CC)c1ccccc1)C=Nc1n(ncc1-2)-c1cc(ccc1)C

InChI:

InChI=1/C22H20N6/c1-3-18(16-9-5-4-6-10-16)20-25-22-19-13-24-28(17-11-7-8-15(2)12-17)21(19)23-14-27(22)26-20/h4-14,18H,3H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.77 kcal/mol

Physical Properties
Molecular Weight: 368.444 g/mol	logS: -6.4106	SlogP: 4.50262	Reactive groups: 0

Topological Properties
Globularity: 0.0815194	Sterimol/B1: 2.28102	Sterimol/B2: 4.41595	Sterimol/B3: 4.51019
Sterimol/B4: 8.54439	Sterimol/L: 18.395

Surface and Volume Properties
Accessible surface: 655.44	Positive charged surface: 405.549	Negative charged surface: 249.891	Volume: 362.25
Hydrophobic surface: 568.325	Hydrophilic surface: 87.115

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.