MMsINC Database Search


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MMsINC code: MMs01892288

Type: Tautomer
Formula: C₂₀H₂₁N₃

SMILES:

n1c2c(cccc2)c(N)c(-c2ccccc2)c1N1CCCCC1

InChI:

InChI=1/C20H21N3/c21-19-16-11-5-6-12-17(16)22-20(23-13-7-2-8-14-23)18(19)15-9-3-1-4-10-15/h1,3-6,9-12H,2,7-8,13-14H2,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.068 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -5.1135	SlogP: 4.4743	Reactive groups: 0

Topological Properties
Globularity: 0.134127	Sterimol/B1: 2.24277	Sterimol/B2: 3.41133	Sterimol/B3: 3.89462
Sterimol/B4: 8.94336	Sterimol/L: 13.6315

Surface and Volume Properties
Accessible surface: 540.191	Positive charged surface: 367.132	Negative charged surface: 166.821	Volume: 313.125
Hydrophobic surface: 482.686	Hydrophilic surface: 57.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01892287
IBS-ZINC04769687