MMsINC Database Search


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MMsINC code: MMs02991774

Type: Neutral
Formula: C₂₂H₁₉N

SMILES:

N#CC(C(c1ccccc1)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C22H19N/c1-22(17-23,20-15-9-4-10-16-20)21(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-16,21H,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.787 kcal/mol

Physical Properties
Molecular Weight: 297.401 g/mol	logS: -5.34544	SlogP: 5.29998	Reactive groups: 0

Topological Properties
Globularity: 0.202959	Sterimol/B1: 2.14248	Sterimol/B2: 3.99431	Sterimol/B3: 4.60646
Sterimol/B4: 8.94885	Sterimol/L: 14.1848

Surface and Volume Properties
Accessible surface: 523.451	Positive charged surface: 288.156	Negative charged surface: 235.295	Volume: 314
Hydrophobic surface: 470.725	Hydrophilic surface: 52.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.