MMsINC Database Search


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MMsINC code: MMs00255128

Type: Neutral
Formula: C₂₁H₁₇N

SMILES:

n1c2c(c3c(cc2)cccc3)c(cc1-c1ccccc1C)C

InChI:

InChI=1/C21H17N/c1-14-7-3-5-9-17(14)20-13-15(2)21-18-10-6-4-8-16(18)11-12-19(21)22-20/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.846 kcal/mol

Physical Properties
Molecular Weight: 283.374 g/mol	logS: -7.19432	SlogP: 5.67184	Reactive groups: 0

Topological Properties
Globularity: 0.0621326	Sterimol/B1: 2.31845	Sterimol/B2: 2.78587	Sterimol/B3: 4.41944
Sterimol/B4: 6.78119	Sterimol/L: 16.3286

Surface and Volume Properties
Accessible surface: 527.874	Positive charged surface: 285.004	Negative charged surface: 225.166	Volume: 295.875
Hydrophobic surface: 516.323	Hydrophilic surface: 11.551

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.