MMsINC Database Search


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MMsINC code: MMs01437150

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc2c(cccc2)c1N1CC(CCC1)C)-c1cccnc1

InChI:

InChI=1/C19H20N4/c1-14-6-5-11-23(13-14)19-16-8-2-3-9-17(16)21-18(22-19)15-7-4-10-20-12-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3834 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.75653	SlogP: 3.9281	Reactive groups: 0

Topological Properties
Globularity: 0.117039	Sterimol/B1: 2.43423	Sterimol/B2: 3.82989	Sterimol/B3: 6.06699
Sterimol/B4: 8.75657	Sterimol/L: 14.3467

Surface and Volume Properties
Accessible surface: 558.104	Positive charged surface: 388.276	Negative charged surface: 159.9	Volume: 309
Hydrophobic surface: 488.756	Hydrophilic surface: 69.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.