MMsINC Database Search


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MMsINC code: MMs00930402

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1nc(NCc2ccccc2)ccc1Nc1cc(ccc1)C

InChI:

InChI=1/C18H18N4/c1-14-6-5-9-16(12-14)20-18-11-10-17(21-22-18)19-13-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.543 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.40068	SlogP: 4.40712	Reactive groups: 0

Topological Properties
Globularity: 0.0381345	Sterimol/B1: 3.04733	Sterimol/B2: 4.40027	Sterimol/B3: 4.41064
Sterimol/B4: 4.52465	Sterimol/L: 19.2138

Surface and Volume Properties
Accessible surface: 572.328	Positive charged surface: 336.272	Negative charged surface: 236.056	Volume: 296.875
Hydrophobic surface: 485.978	Hydrophilic surface: 86.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.