MMsINC Database Search


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MMsINC code: MMs03215493

Type: Neutral
Formula: C₁₉H₁₇N

SMILES:

n1cc(-c2ccccc2)c(C)c(-c2ccccc2)c1C

InChI:

InChI=1/C19H17N/c1-14-18(16-9-5-3-6-10-16)13-20-15(2)19(14)17-11-7-4-8-12-17/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7175 kcal/mol

Physical Properties
Molecular Weight: 259.352 g/mol	logS: -5.76681	SlogP: 5.03244	Reactive groups: 0

Topological Properties
Globularity: 0.0900249	Sterimol/B1: 2.29834	Sterimol/B2: 3.41443	Sterimol/B3: 3.57905
Sterimol/B4: 6.6141	Sterimol/L: 14.6854

Surface and Volume Properties
Accessible surface: 504.005	Positive charged surface: 298.774	Negative charged surface: 199.517	Volume: 275.5
Hydrophobic surface: 491.59	Hydrophilic surface: 12.415

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.