MMsINC Database Search


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MMsINC code: MMs00091114

Type: Tautomer
Formula: C₁₉H₂₀N₄

SMILES:

n1cccnc1N1CCN(CC1)Cc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.4 kcal/mol

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

Topological Properties
Globularity: 0.109101	Sterimol/B1: 2.77512	Sterimol/B2: 3.46206	Sterimol/B3: 4.88699
Sterimol/B4: 6.04932	Sterimol/L: 17.1302

Surface and Volume Properties
Accessible surface: 567.954	Positive charged surface: 407.316	Negative charged surface: 149.567	Volume: 306.5
Hydrophobic surface: 528.492	Hydrophilic surface: 39.462

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

search links for this molecule:

Parent related molecule:

MMs00091113
ASINEX-ZINC00200268