MMsINC Database Search


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MMsINC code: MMs02697198

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(n(CC)c1Nc1cccc(C)c1C)cccc2

InChI:

InChI=1/C17H19N3/c1-4-20-16-11-6-5-9-15(16)19-17(20)18-14-10-7-8-12(2)13(14)3/h5-11H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7352 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.88225	SlogP: 4.68304	Reactive groups: 0

Topological Properties
Globularity: 0.0350939	Sterimol/B1: 2.0403	Sterimol/B2: 2.57239	Sterimol/B3: 3.77328
Sterimol/B4: 7.79195	Sterimol/L: 15.269

Surface and Volume Properties
Accessible surface: 525.841	Positive charged surface: 321.915	Negative charged surface: 203.925	Volume: 278
Hydrophobic surface: 482.339	Hydrophilic surface: 43.502

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

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Ions/Tautomers related molecules: no related molecules available.