MMsINC Database Search


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MMsINC code: MMs03241118

Type: Neutral
Formula: C₁₆H₁₉N

SMILES:

N(CC(C)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C16H19N/c1-14(15-9-5-3-6-10-15)13-17(2)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9605 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -3.34343	SlogP: 3.9265	Reactive groups: 0

Topological Properties
Globularity: 0.0734672	Sterimol/B1: 2.42469	Sterimol/B2: 3.99002	Sterimol/B3: 4.36355
Sterimol/B4: 5.17212	Sterimol/L: 14.5029

Surface and Volume Properties
Accessible surface: 466.494	Positive charged surface: 298.518	Negative charged surface: 167.976	Volume: 249.875
Hydrophobic surface: 446.667	Hydrophilic surface: 19.827

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

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Ions/Tautomers related molecules: no related molecules available.