MMsINC Database Search


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MMsINC code: MMs00509805

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

[nH]1c2c(cc1-c1ccc(cc1C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6124 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -5.0178	SlogP: 4.45174	Reactive groups: 0

Topological Properties
Globularity: 0.0306137	Sterimol/B1: 2.62158	Sterimol/B2: 2.90475	Sterimol/B3: 3.57085
Sterimol/B4: 4.53038	Sterimol/L: 14.7275

Surface and Volume Properties
Accessible surface: 458.624	Positive charged surface: 256.907	Negative charged surface: 196.498	Volume: 236.75
Hydrophobic surface: 444.836	Hydrophilic surface: 13.788

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.