MMsINC Database Search


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MMsINC code: MMs03202615

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

[nH]1c2c(nc1C(C)(c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C21H18N2/c1-21(16-10-4-2-5-11-16,17-12-6-3-7-13-17)20-22-18-14-8-9-15-19(18)23-20/h2-15H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.992 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -5.28356	SlogP: 4.9172	Reactive groups: 0

Topological Properties
Globularity: 0.198294	Sterimol/B1: 1.969	Sterimol/B2: 5.54002	Sterimol/B3: 6.15688
Sterimol/B4: 6.63211	Sterimol/L: 12.7187

Surface and Volume Properties
Accessible surface: 540.617	Positive charged surface: 306.701	Negative charged surface: 233.916	Volume: 305.875
Hydrophobic surface: 502.389	Hydrophilic surface: 38.228

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.