MMsINC Database Search


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MMsINC code: MMs03243734

Type: Neutral
Formula: C₂₄H₂₄N₆

SMILES:

n1nn(c2c1cccc2)C(n1nnc2c1cccc2)(C(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C24H24N6/c1-4-18(3)24(19-15-13-17(2)14-16-19,29-22-11-7-5-9-20(22)25-27-29)30-23-12-8-6-10-21(23)26-28-30/h5-16,18H,4H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.894 kcal/mol

Physical Properties
Molecular Weight: 396.498 g/mol	logS: -6.05455	SlogP: 5.09142	Reactive groups: 0

Topological Properties
Globularity: 0.629062	Sterimol/B1: 2.35526	Sterimol/B2: 3.44073	Sterimol/B3: 8.28725
Sterimol/B4: 9.32169	Sterimol/L: 14.1305

Surface and Volume Properties
Accessible surface: 620.404	Positive charged surface: 342.873	Negative charged surface: 277.531	Volume: 388.375
Hydrophobic surface: 506.368	Hydrophilic surface: 114.036

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.