MMsINC Database Search


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MMsINC code: MMs02303148

Type: Neutral
Formula: C₁₈H₁₉N

SMILES:

N1(CCCC(=C1c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H19N/c1-19-14-8-13-17(15-9-4-2-5-10-15)18(19)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4748 kcal/mol

Physical Properties
Molecular Weight: 249.357 g/mol	logS: -3.83772	SlogP: 4.2805	Reactive groups: 0

Topological Properties
Globularity: 0.184793	Sterimol/B1: 2.86067	Sterimol/B2: 4.06876	Sterimol/B3: 4.15947
Sterimol/B4: 6.32076	Sterimol/L: 12.0102

Surface and Volume Properties
Accessible surface: 479.168	Positive charged surface: 347.076	Negative charged surface: 132.092	Volume: 271.25
Hydrophobic surface: 471.942	Hydrophilic surface: 7.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.