MMsINC Database Search


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MMsINC code: MMs02861733

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N(C)(C)C1CC(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2412 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -3.28443	SlogP: 3.9204	Reactive groups: 0

Topological Properties
Globularity: 0.22346	Sterimol/B1: 2.68306	Sterimol/B2: 3.47315	Sterimol/B3: 5.20806
Sterimol/B4: 6.92183	Sterimol/L: 11.9309

Surface and Volume Properties
Accessible surface: 471.065	Positive charged surface: 326.416	Negative charged surface: 144.649	Volume: 259.25
Hydrophobic surface: 469.19	Hydrophilic surface: 1.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02861734
PUBCHEM-ZINC02037189