MMsINC Database Search


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MMsINC code: MMs03243785

Type: Neutral
Formula: C₂₂H₁₈N₂

SMILES:

n1c2c(cccc2)c(cc1Nc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C22H18N2/c1-16-15-22(24-21-10-6-5-9-20(16)21)23-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.311 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -6.8053	SlogP: 5.95382	Reactive groups: 0

Topological Properties
Globularity: 0.0190577	Sterimol/B1: 2.4938	Sterimol/B2: 3.01653	Sterimol/B3: 3.26338
Sterimol/B4: 7.12707	Sterimol/L: 17.2817

Surface and Volume Properties
Accessible surface: 569.126	Positive charged surface: 303.793	Negative charged surface: 250.156	Volume: 319.375
Hydrophobic surface: 533.881	Hydrophilic surface: 35.245

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.