MMsINC Database Search


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MMsINC code: MMs03030575

Type: Neutral
Formula: C₁₆H₁₉N

SMILES:

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

InChI:

InChI=1/C16H19N/c1-13(17-2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0153 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -3.15652	SlogP: 3.4264	Reactive groups: 0

Topological Properties
Globularity: 0.275909	Sterimol/B1: 2.36936	Sterimol/B2: 3.84984	Sterimol/B3: 3.85659
Sterimol/B4: 7.15725	Sterimol/L: 11.6337

Surface and Volume Properties
Accessible surface: 451.393	Positive charged surface: 299.018	Negative charged surface: 152.375	Volume: 249.375
Hydrophobic surface: 413.423	Hydrophilic surface: 37.97

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

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Ions/Tautomers related molecules

MMs03030576
PUBCHEM-ZINC03638930