MMsINC Database Search


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MMsINC code: MMs00806855

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O=C(NC(C)(C)C)c1cc(NC(=O)Cc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C23H24N2O2/c1-23(2,3)25-22(27)18-11-7-12-19(14-18)24-21(26)15-17-10-6-9-16-8-4-5-13-20(16)17/h4-14H,15H2,1-3H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.333 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -6.42198	SlogP: 4.54927	Reactive groups: 0

Topological Properties
Globularity: 0.104218	Sterimol/B1: 3.29051	Sterimol/B2: 3.37621	Sterimol/B3: 6.06639
Sterimol/B4: 7.65437	Sterimol/L: 16.6202

Surface and Volume Properties
Accessible surface: 661.376	Positive charged surface: 392.457	Negative charged surface: 259.754	Volume: 365.375
Hydrophobic surface: 551.447	Hydrophilic surface: 109.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.