MMsINC Database Search


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MMsINC code: MMs01819453

Type: Tautomer
Formula: C₁₉H₂₃N₃

SMILES:

n1c2c(n(CCC)c1-c1ccc(NCCC)cc1)cccc2

InChI:

InChI=1/C19H23N3/c1-3-13-20-16-11-9-15(10-12-16)19-21-17-7-5-6-8-18(17)22(19)14-4-2/h5-12,20H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8053 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -5.23867	SlogP: 5.2016	Reactive groups: 0

Topological Properties
Globularity: 0.0186839	Sterimol/B1: 2.63732	Sterimol/B2: 3.01237	Sterimol/B3: 5.00712
Sterimol/B4: 5.64225	Sterimol/L: 18.2297

Surface and Volume Properties
Accessible surface: 582.434	Positive charged surface: 385.184	Negative charged surface: 197.25	Volume: 313.625
Hydrophobic surface: 498.165	Hydrophilic surface: 84.269

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01819452
IBS-ZINC02268199