MMsINC Database Search


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MMsINC code: MMs02381851

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(cccc2)c(Nc2ccc(cc2C)C)c2c1cccc2

InChI:

InChI=1/C21H18N2/c1-14-11-12-18(15(2)13-14)23-21-16-7-3-5-9-19(16)22-20-10-6-4-8-17(20)21/h3-13H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.119 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.07481	SlogP: 5.74844	Reactive groups: 0

Topological Properties
Globularity: 0.222068	Sterimol/B1: 2.32911	Sterimol/B2: 5.78693	Sterimol/B3: 6.27425
Sterimol/B4: 6.46222	Sterimol/L: 13.2825

Surface and Volume Properties
Accessible surface: 541.771	Positive charged surface: 312.543	Negative charged surface: 224.244	Volume: 309
Hydrophobic surface: 509.877	Hydrophilic surface: 31.894

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

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Ions/Tautomers related molecules: no related molecules available.