MMsINC Database Search


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MMsINC code: MMs00690958

Type: Neutral
Formula: C₂₂H₁₈N₂

SMILES:

n1c(cc(cc1-c1ccccc1)-c1ccn(c1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3774 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -5.68071	SlogP: 5.7803	Reactive groups: 0

Topological Properties
Globularity: 0.00325186	Sterimol/B1: 2.10486	Sterimol/B2: 2.51332	Sterimol/B3: 5.87943
Sterimol/B4: 8.72781	Sterimol/L: 15.4817

Surface and Volume Properties
Accessible surface: 589.665	Positive charged surface: 313.798	Negative charged surface: 264.516	Volume: 323
Hydrophobic surface: 535.216	Hydrophilic surface: 54.449

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.