MMsINC Database Search


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MMsINC code: MMs00535131

Type: Neutral
Formula: C₂₄H₂₂N₂

SMILES:

n1(c2c(cccc2)c(\C=N\c2ccc(cc2)C)c1C)Cc1ccccc1

InChI:

InChI=1/C24H22N2/c1-18-12-14-21(15-13-18)25-16-23-19(2)26(17-20-8-4-3-5-9-20)24-11-7-6-10-22(23)24/h3-16H,17H2,1-2H3/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2902 kcal/mol

Physical Properties
Molecular Weight: 338.454 g/mol	logS: -6.04874	SlogP: 6.32344	Reactive groups: 0

Topological Properties
Globularity: 0.0644519	Sterimol/B1: 3.57187	Sterimol/B2: 4.24813	Sterimol/B3: 4.37094
Sterimol/B4: 7.26743	Sterimol/L: 17.5406

Surface and Volume Properties
Accessible surface: 634.125	Positive charged surface: 352.173	Negative charged surface: 275.354	Volume: 360.875
Hydrophobic surface: 604.228	Hydrophilic surface: 29.897

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.