MMsINC Database Search


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MMsINC code: MMs00518273

Type: Neutral
Formula: C₂₀H₁₅N

SMILES:

n1cc/2c(cc1C)-c1c(cccc1)\C\2=C\c1ccccc1

InChI:

InChI=1/C20H15N/c1-14-11-18-16-9-5-6-10-17(16)19(20(18)13-21-14)12-15-7-3-2-4-8-15/h2-13H,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.059 kcal/mol

Physical Properties
Molecular Weight: 269.347 g/mol	logS: -5.55923	SlogP: 4.77661	Reactive groups: 0

Topological Properties
Globularity: 0.0402575	Sterimol/B1: 3.17844	Sterimol/B2: 3.23554	Sterimol/B3: 3.71205
Sterimol/B4: 6.91223	Sterimol/L: 15.2029

Surface and Volume Properties
Accessible surface: 506.718	Positive charged surface: 296.626	Negative charged surface: 199.27	Volume: 279.375
Hydrophobic surface: 493.906	Hydrophilic surface: 12.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.