MMsINC Database Search


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MMsINC code: MMs02697093

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n1cccc(C)c1Nc1nc2c(n1C(CC)C)cccc2

InChI:

InChI=1/C17H20N4/c1-4-13(3)21-15-10-6-5-9-14(15)19-17(21)20-16-12(2)8-7-11-18-16/h5-11,13H,4H2,1-3H3,(H,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.237 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.99043	SlogP: 4.54982	Reactive groups: 0

Topological Properties
Globularity: 0.113295	Sterimol/B1: 2.34408	Sterimol/B2: 2.8955	Sterimol/B3: 6.08479
Sterimol/B4: 7.58789	Sterimol/L: 14.1733

Surface and Volume Properties
Accessible surface: 523.841	Positive charged surface: 342.059	Negative charged surface: 181.782	Volume: 288.875
Hydrophobic surface: 454.43	Hydrophilic surface: 69.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.