MMsINC Database Search


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MMsINC code: MMs00941713

Type: Tautomer
Formula: C₁₈H₁₉N₃

SMILES:

n1cc(n(C)c1NCc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C18H19N3/c1-14-8-10-15(11-9-14)12-19-18-20-13-17(21(18)2)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9856 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -4.91831	SlogP: 4.63322	Reactive groups: 0

Topological Properties
Globularity: 0.0360604	Sterimol/B1: 3.21138	Sterimol/B2: 3.47112	Sterimol/B3: 3.88456
Sterimol/B4: 5.24878	Sterimol/L: 18.546

Surface and Volume Properties
Accessible surface: 558.603	Positive charged surface: 365.863	Negative charged surface: 192.74	Volume: 291.875
Hydrophobic surface: 516.74	Hydrophilic surface: 41.863

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:

MMs00941712
CHEMDIV-ZINC04678419