MMsINC Database Search


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MMsINC code: MMs00083922

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cccc2)c(Nc2ccc(cc2C)C)cc1C

InChI:

InChI=1/C18H18N2/c1-12-8-9-16(13(2)10-12)20-18-11-14(3)19-17-7-5-4-6-15(17)18/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0064 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.54152	SlogP: 4.90366	Reactive groups: 0

Topological Properties
Globularity: 0.0557709	Sterimol/B1: 2.73068	Sterimol/B2: 3.7886	Sterimol/B3: 5.03751
Sterimol/B4: 5.56678	Sterimol/L: 15.1465

Surface and Volume Properties
Accessible surface: 515.406	Positive charged surface: 308.962	Negative charged surface: 201.607	Volume: 275.625
Hydrophobic surface: 493.402	Hydrophilic surface: 22.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.