MMsINC Database Search


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MMsINC code: MMs01024447

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1cnc(Nc2ccc(cc2)C)cc1Nc1cc(ccc1)C

InChI:

InChI=1/C18H18N4/c1-13-6-8-15(9-7-13)21-17-11-18(20-12-19-17)22-16-5-3-4-14(2)10-16/h3-12H,1-2H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9369 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -5.09874	SlogP: 4.58064	Reactive groups: 0

Topological Properties
Globularity: 0.0240332	Sterimol/B1: 3.20604	Sterimol/B2: 3.26045	Sterimol/B3: 3.27035
Sterimol/B4: 4.94264	Sterimol/L: 18.9429

Surface and Volume Properties
Accessible surface: 568.657	Positive charged surface: 369.766	Negative charged surface: 198.891	Volume: 297.5
Hydrophobic surface: 483.797	Hydrophilic surface: 84.86

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.