MMsINC Database Search


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MMsINC code: MMs02643349

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1cccnc1N1CCN(CC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H20N4/c1-2-8-18-16(5-1)6-3-7-17(18)15-22-11-13-23(14-12-22)19-20-9-4-10-21-19/h1-10H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.887 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.5094	SlogP: 3.2184	Reactive groups: 0

Topological Properties
Globularity: 0.135465	Sterimol/B1: 2.58468	Sterimol/B2: 2.74059	Sterimol/B3: 5.30824
Sterimol/B4: 7.21279	Sterimol/L: 15.5829

Surface and Volume Properties
Accessible surface: 559.007	Positive charged surface: 400.192	Negative charged surface: 149.41	Volume: 309.5
Hydrophobic surface: 519.223	Hydrophilic surface: 39.784

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

MMs02643350
PUBCHEM-ZINC00236770