MMsINC Database Search


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MMsINC code: MMs00845683

Type: Tautomer
Formula: C₁₅H₁₈N₂

SMILES:

n12CCCCCc1ncc2-c1ccc(cc1)C

InChI:

InChI=1/C15H18N2/c1-12-6-8-13(9-7-12)14-11-16-15-5-3-2-4-10-17(14)15/h6-9,11H,2-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7565 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.37321	SlogP: 3.85129	Reactive groups: 0

Topological Properties
Globularity: 0.0443265	Sterimol/B1: 2.83794	Sterimol/B2: 3.1061	Sterimol/B3: 3.18144
Sterimol/B4: 5.73964	Sterimol/L: 14.0296

Surface and Volume Properties
Accessible surface: 455.216	Positive charged surface: 316.262	Negative charged surface: 138.954	Volume: 239.75
Hydrophobic surface: 431.635	Hydrophilic surface: 23.581

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00845682
CHEMDIV-ZINC00245556