MMsINC Database Search


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MMsINC code: MMs02252293

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

[nH]1cc(c2c1cccc2)CCc1ccccc1

InChI:

InChI=1/C16H15N/c1-2-6-13(7-3-1)10-11-14-12-17-16-9-5-4-8-15(14)16/h1-9,12,17H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5279 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -3.85263	SlogP: 3.95304	Reactive groups: 0

Topological Properties
Globularity: 0.023076	Sterimol/B1: 2.68583	Sterimol/B2: 2.86779	Sterimol/B3: 4.04734
Sterimol/B4: 5.1293	Sterimol/L: 14.7277

Surface and Volume Properties
Accessible surface: 463.433	Positive charged surface: 261.505	Negative charged surface: 197.352	Volume: 237.25
Hydrophobic surface: 416.511	Hydrophilic surface: 46.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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.