MMsINC Database Search


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MMsINC code: MMs00510967

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1(c2c(cc(cc2)\C=N\c2ccccc2)c2c1cccc2)CC

InChI:

InChI=1/C21H18N2/c1-2-23-20-11-7-6-10-18(20)19-14-16(12-13-21(19)23)15-22-17-8-4-3-5-9-17/h3-15H,2H2,1H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0838 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -5.66742	SlogP: 5.8314	Reactive groups: 0

Topological Properties
Globularity: 0.028317	Sterimol/B1: 2.04236	Sterimol/B2: 2.41112	Sterimol/B3: 4.09906
Sterimol/B4: 8.25013	Sterimol/L: 17.5766

Surface and Volume Properties
Accessible surface: 578.689	Positive charged surface: 329.228	Negative charged surface: 237.808	Volume: 313
Hydrophobic surface: 539.682	Hydrophilic surface: 39.007

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.