MMsINC Database Search


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MMsINC code: MMs01738065

Type: Tautomer
Formula: C₁₉H₂₁N₃

SMILES:

[nH]1cc(c2c1cccc2)CN1CCCCC1c1cccnc1

InChI:

InChI=1/C19H21N3/c1-2-8-18-17(7-1)16(13-21-18)14-22-11-4-3-9-19(22)15-6-5-10-20-12-15/h1-2,5-8,10,12-13,19,21H,3-4,9,11,14H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0699 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -2.81014	SlogP: 4.652	Reactive groups: 0

Topological Properties
Globularity: 0.186838	Sterimol/B1: 2.24464	Sterimol/B2: 4.45158	Sterimol/B3: 5.23749
Sterimol/B4: 7.36178	Sterimol/L: 12.6925

Surface and Volume Properties
Accessible surface: 523.985	Positive charged surface: 356.916	Negative charged surface: 162.888	Volume: 302
Hydrophobic surface: 464.717	Hydrophilic surface: 59.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01738064
IBS-ZINC00489999