MMsINC Database Search


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MMsINC code: MMs00334187

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(CCn1c2c(nc1)cccc2)c1ccccc1CC=C

InChI:

InChI=1/C18H18N2O/c1-2-7-15-8-3-6-11-18(15)21-13-12-20-14-19-16-9-4-5-10-17(16)20/h2-6,8-11,14H,1,7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8165 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.70147	SlogP: 4.11017	Reactive groups: 0

Topological Properties
Globularity: 0.120949	Sterimol/B1: 2.27024	Sterimol/B2: 3.84625	Sterimol/B3: 5.2118
Sterimol/B4: 8.03127	Sterimol/L: 15.2343

Surface and Volume Properties
Accessible surface: 550.939	Positive charged surface: 344.217	Negative charged surface: 206.722	Volume: 289.625
Hydrophobic surface: 474.772	Hydrophilic surface: 76.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.