MMsINC Database Search


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MMsINC code: MMs00062134

Type: Tautomer
Formula: C₁₉H₂₁N₅

SMILES:

n1c(nc2c(cccc2)c1N1CCN(CC1)CC)-c1cccnc1

InChI:

InChI=1/C19H21N5/c1-2-23-10-12-24(13-11-23)19-16-7-3-4-8-17(16)21-18(22-19)15-6-5-9-20-14-15/h3-9,14H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.879 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -4.17455	SlogP: 2.8337	Reactive groups: 0

Topological Properties
Globularity: 0.06561	Sterimol/B1: 2.72089	Sterimol/B2: 4.57155	Sterimol/B3: 4.63528
Sterimol/B4: 8.55379	Sterimol/L: 15.9054

Surface and Volume Properties
Accessible surface: 583.459	Positive charged surface: 424.688	Negative charged surface: 148.926	Volume: 320.25
Hydrophobic surface: 506.937	Hydrophilic surface: 76.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00062133
ASINEX-ZINC00038303