MMsINC Database Search


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MMsINC code: MMs00589705

Type: Neutral
Formula: C₁₈H₁₆N₂

SMILES:

n1c2c(CCC2)c(Nc2ccccc2)c2c1cccc2

InChI:

InChI=1/C18H16N2/c1-2-7-13(8-3-1)19-18-14-9-4-5-11-16(14)20-17-12-6-10-15(17)18/h1-5,7-9,11H,6,10,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2589 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -4.16733	SlogP: 4.46704	Reactive groups: 0

Topological Properties
Globularity: 0.169091	Sterimol/B1: 3.1073	Sterimol/B2: 4.67096	Sterimol/B3: 5.3352
Sterimol/B4: 6.62709	Sterimol/L: 12.4179

Surface and Volume Properties
Accessible surface: 492.706	Positive charged surface: 309.57	Negative charged surface: 180.883	Volume: 267.875
Hydrophobic surface: 459.797	Hydrophilic surface: 32.909

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.