MMsINC Database Search


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MMsINC code: MMs03738961

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

[nH]1c2c(nc1-c1ccccc1CCc1ccccc1)cccc2

InChI:

InChI=1/C21H18N2/c1-2-8-16(9-3-1)14-15-17-10-4-5-11-18(17)21-22-19-12-6-7-13-20(19)23-21/h1-13H,14-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7296 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.98154	SlogP: 5.01504	Reactive groups: 0

Topological Properties
Globularity: 0.0294375	Sterimol/B1: 2.66505	Sterimol/B2: 2.80414	Sterimol/B3: 6.2061
Sterimol/B4: 7.57328	Sterimol/L: 12.9669

Surface and Volume Properties
Accessible surface: 533.096	Positive charged surface: 292.212	Negative charged surface: 240.885	Volume: 307
Hydrophobic surface: 511.634	Hydrophilic surface: 21.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.