MMsINC Database Search


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MMsINC code: MMs00860825

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

n1(c2c(cccc2)c(C)c1-c1ccccc1)C

InChI:

InChI=1/C16H15N/c1-12-14-10-6-7-11-15(14)17(2)16(12)13-8-4-3-5-9-13/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9905 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.12444	SlogP: 4.51292	Reactive groups: 0

Topological Properties
Globularity: 0.0479822	Sterimol/B1: 2.18721	Sterimol/B2: 2.55059	Sterimol/B3: 3.26295
Sterimol/B4: 7.17171	Sterimol/L: 13.792

Surface and Volume Properties
Accessible surface: 444.532	Positive charged surface: 260.583	Negative charged surface: 178.548	Volume: 235.875
Hydrophobic surface: 440.84	Hydrophilic surface: 3.692

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.