MMsINC Database Search


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MMsINC code: MMs03231219

Type: Neutral
Formula: C₁₈H₁₇N

SMILES:

n1(cc(c2c1cccc2)\C=C(/C)\c1ccccc1)C

InChI:

InChI=1/C18H17N/c1-14(15-8-4-3-5-9-15)12-16-13-19(2)18-11-7-6-10-17(16)18/h3-13H,1-2H3/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.442 kcal/mol

Physical Properties
Molecular Weight: 247.341 g/mol	logS: -4.45992	SlogP: 5.098	Reactive groups: 0

Topological Properties
Globularity: 0.10504	Sterimol/B1: 2.2032	Sterimol/B2: 2.97963	Sterimol/B3: 4.36099
Sterimol/B4: 7.762	Sterimol/L: 12.8025

Surface and Volume Properties
Accessible surface: 489.55	Positive charged surface: 300.547	Negative charged surface: 183.069	Volume: 268.125
Hydrophobic surface: 482.261	Hydrophilic surface: 7.289

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.