MMsINC Database Search


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MMsINC code: MMs02324862

Type: Neutral
Formula: C₁₆H₁₉N

SMILES:

N(CC)(CC)c1ccccc1-c1ccccc1

InChI:

InChI=1/C16H19N/c1-3-17(4-2)16-13-9-8-12-15(16)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.675 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -4.39309	SlogP: 4.1998	Reactive groups: 0

Topological Properties
Globularity: 0.326852	Sterimol/B1: 2.03076	Sterimol/B2: 2.66459	Sterimol/B3: 5.7084
Sterimol/B4: 8.87071	Sterimol/L: 10.9175

Surface and Volume Properties
Accessible surface: 451.448	Positive charged surface: 285.868	Negative charged surface: 163.229	Volume: 252.5
Hydrophobic surface: 400.376	Hydrophilic surface: 51.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.