MMsINC Database Search


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MMsINC code: MMs03131488

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cccc2)c(NC(C)C)cc1-c1ccccc1

InChI:

InChI=1/C18H18N2/c1-13(2)19-18-12-17(14-8-4-3-5-9-14)20-16-11-7-6-10-15(16)18/h3-13H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2253 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.81948	SlogP: 4.7221	Reactive groups: 0

Topological Properties
Globularity: 0.0438498	Sterimol/B1: 2.49693	Sterimol/B2: 2.55615	Sterimol/B3: 4.13932
Sterimol/B4: 9.74284	Sterimol/L: 13.238

Surface and Volume Properties
Accessible surface: 524.912	Positive charged surface: 300.026	Negative charged surface: 212.762	Volume: 276.875
Hydrophobic surface: 457.407	Hydrophilic surface: 67.505

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.