MMsINC Database Search


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MMsINC code: MMs02176003

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

n1(c2c(cccc2)c(-c2ccccc2)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7349 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.30856	SlogP: 4.51292	Reactive groups: 0

Topological Properties
Globularity: 0.0904176	Sterimol/B1: 2.16554	Sterimol/B2: 3.09975	Sterimol/B3: 3.58626
Sterimol/B4: 8.19048	Sterimol/L: 12.6476

Surface and Volume Properties
Accessible surface: 454.307	Positive charged surface: 273.448	Negative charged surface: 175.892	Volume: 238.5
Hydrophobic surface: 448.623	Hydrophilic surface: 5.684

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.