MMsINC Database Search


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MMsINC code: MMs00021725

Type: Neutral
Formula: C₂₁H₁₅N

SMILES:

N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H15N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9257 kcal/mol

Physical Properties
Molecular Weight: 281.358 g/mol	logS: -5.79661	SlogP: 4.98657	Reactive groups: 0

Topological Properties
Globularity: 0.195181	Sterimol/B1: 3.45065	Sterimol/B2: 3.80354	Sterimol/B3: 4.2883
Sterimol/B4: 7.24741	Sterimol/L: 14.3248

Surface and Volume Properties
Accessible surface: 527.708	Positive charged surface: 291.341	Negative charged surface: 236.367	Volume: 299.5
Hydrophobic surface: 467.833	Hydrophilic surface: 59.875

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.