MMsINC Database Search


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MMsINC code: MMs00754262

Type: Tautomer
Formula: C₁₉H₂₁N₃

SMILES:

n1c2c(cccc2)c(NCCN(C)C)cc1-c1ccccc1

InChI:

InChI=1/C19H21N3/c1-22(2)13-12-20-19-14-18(15-8-4-3-5-9-15)21-17-11-7-6-10-16(17)19/h3-11,14H,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7759 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -4.06295	SlogP: 3.8753	Reactive groups: 0

Topological Properties
Globularity: 0.0246848	Sterimol/B1: 2.43976	Sterimol/B2: 3.83597	Sterimol/B3: 5.51913
Sterimol/B4: 7.87999	Sterimol/L: 15.278

Surface and Volume Properties
Accessible surface: 579.289	Positive charged surface: 384.666	Negative charged surface: 182.143	Volume: 309.75
Hydrophobic surface: 544.605	Hydrophilic surface: 34.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00754261
CHEMBRIDGE-ZINC03683168