MMsINC Database Search


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MMsINC code: MMs00831091

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1nc(NCc2ccccc2)ccc1Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H20N4/c1-14-8-9-17(12-15(14)2)21-19-11-10-18(22-23-19)20-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.662 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.8746	SlogP: 4.71554	Reactive groups: 0

Topological Properties
Globularity: 0.0347244	Sterimol/B1: 2.47399	Sterimol/B2: 3.49891	Sterimol/B3: 3.95282
Sterimol/B4: 6.87446	Sterimol/L: 19.0762

Surface and Volume Properties
Accessible surface: 600.355	Positive charged surface: 355.983	Negative charged surface: 244.372	Volume: 312.875
Hydrophobic surface: 513.442	Hydrophilic surface: 86.913

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.