MMsINC Database Search


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MMsINC code: MMs02610176

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

n1cc(cnc1N1CCc2c(C1)cccc2)-c1ccccc1

InChI:

InChI=1/C19H17N3/c1-2-6-15(7-3-1)18-12-20-19(21-13-18)22-11-10-16-8-4-5-9-17(16)14-22/h1-9,12-13H,10-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.263 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -5.19504	SlogP: 3.97267	Reactive groups: 0

Topological Properties
Globularity: 0.0186469	Sterimol/B1: 2.57197	Sterimol/B2: 3.34269	Sterimol/B3: 3.90925
Sterimol/B4: 4.36049	Sterimol/L: 18.308

Surface and Volume Properties
Accessible surface: 537.687	Positive charged surface: 339.081	Negative charged surface: 187.535	Volume: 292.375
Hydrophobic surface: 506.392	Hydrophilic surface: 31.295

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.