MMsINC Database Search


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MMsINC code: MMs02697073

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n1c2c(n(C(CC)C)c1NCc1cccnc1)cccc2

InChI:

InChI=1/C17H20N4/c1-3-13(2)21-16-9-5-4-8-15(16)20-17(21)19-12-14-7-6-10-18-11-14/h4-11,13H,3,12H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7871 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.46274	SlogP: 4.3763	Reactive groups: 0

Topological Properties
Globularity: 0.0983235	Sterimol/B1: 1.969	Sterimol/B2: 3.06699	Sterimol/B3: 4.67371
Sterimol/B4: 8.85132	Sterimol/L: 15.8118

Surface and Volume Properties
Accessible surface: 545.741	Positive charged surface: 362.895	Negative charged surface: 182.847	Volume: 290.125
Hydrophobic surface: 457.032	Hydrophilic surface: 88.709

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.