MMsINC Database Search


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MMsINC code: MMs01087083

Type: Neutral
Formula: C₂₀H₁₅N

SMILES:

N#CC(c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H15N/c21-15-20(18-9-5-2-6-10-18)19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14,20H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2862 kcal/mol

Physical Properties
Molecular Weight: 269.347 g/mol	logS: -5.86612	SlogP: 5.00908	Reactive groups: 0

Topological Properties
Globularity: 0.101425	Sterimol/B1: 3.20142	Sterimol/B2: 3.85485	Sterimol/B3: 4.73761
Sterimol/B4: 6.17525	Sterimol/L: 15.3095

Surface and Volume Properties
Accessible surface: 525.94	Positive charged surface: 249.622	Negative charged surface: 265.268	Volume: 284.5
Hydrophobic surface: 458.728	Hydrophilic surface: 67.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.