MMsINC Database Search


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MMsINC code: MMs01764151

Type: Neutral
Formula: C₂₆H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1)c1cc(C)c(cc1)C)cc(cc2)C

InChI:

InChI=1/C26H24N2O2/c1-17-9-12-24-21(13-17)15-22(25(29)27-24)16-28(23-11-10-18(2)19(3)14-23)26(30)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.279 kcal/mol

Physical Properties
Molecular Weight: 396.49 g/mol	logS: -7.30488	SlogP: 5.29436	Reactive groups: 0

Topological Properties
Globularity: 0.115861	Sterimol/B1: 3.9925	Sterimol/B2: 4.40355	Sterimol/B3: 5.47202
Sterimol/B4: 6.38109	Sterimol/L: 17.0483

Surface and Volume Properties
Accessible surface: 664.378	Positive charged surface: 410.819	Negative charged surface: 253.56	Volume: 396.25
Hydrophobic surface: 586.618	Hydrophilic surface: 77.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.