MMsINC Database Search


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MMsINC code: MMs02811243

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(n(C\C=C\c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C18H18N2/c1-2-18-19-16-12-6-7-13-17(16)20(18)14-8-11-15-9-4-3-5-10-15/h3-13H,2,14H2,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2504 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.16637	SlogP: 4.57847	Reactive groups: 0

Topological Properties
Globularity: 0.130113	Sterimol/B1: 2.53059	Sterimol/B2: 3.03899	Sterimol/B3: 4.31825
Sterimol/B4: 8.97731	Sterimol/L: 14.1116

Surface and Volume Properties
Accessible surface: 526.55	Positive charged surface: 305.958	Negative charged surface: 220.593	Volume: 280.5
Hydrophobic surface: 463.693	Hydrophilic surface: 62.857

Pharmacophoric Properties
Hydrogen bond donors: 0	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.