MMsINC Database Search


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MMsINC code: MMs03186324

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

n1(cc(c2c1cccc2)CC(N)C)Cc1ccccc1

InChI:

InChI=1/C18H20N2/c1-14(19)11-16-13-20(12-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-10,13-14H,11-12,19H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4016 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.39029	SlogP: 3.84567	Reactive groups: 0

Topological Properties
Globularity: 0.0861399	Sterimol/B1: 2.85155	Sterimol/B2: 3.1379	Sterimol/B3: 3.97097
Sterimol/B4: 7.66721	Sterimol/L: 14.566

Surface and Volume Properties
Accessible surface: 514.964	Positive charged surface: 321.086	Negative charged surface: 190.975	Volume: 285.25
Hydrophobic surface: 436.752	Hydrophilic surface: 78.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03186325
PUBCHEM-ZINC04959767