MMsINC Database Search


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MMsINC code: MMs00880539

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

n1(c2c(c3c1cccc3)cccc2)CC(C)C

InChI:

InChI=1/C16H17N/c1-12(2)11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4838 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -4.14622	SlogP: 4.7169	Reactive groups: 0

Topological Properties
Globularity: 0.0868018	Sterimol/B1: 3.03166	Sterimol/B2: 3.45283	Sterimol/B3: 4.70417
Sterimol/B4: 7.01759	Sterimol/L: 11.455

Surface and Volume Properties
Accessible surface: 446.922	Positive charged surface: 260.394	Negative charged surface: 175.957	Volume: 244.125
Hydrophobic surface: 410.927	Hydrophilic surface: 35.995

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.