MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01671699

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O=C(C)c1cc(NC(=O)C(NC(=O)c2ccccc2)C(CC)C)ccc1

InChI:

InChI=1/C21H24N2O3/c1-4-14(2)19(23-20(25)16-9-6-5-7-10-16)21(26)22-18-12-8-11-17(13-18)15(3)24/h5-14,19H,4H2,1-3H3,(H,22,26)(H,23,25)/t14-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.039 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -5.08568	SlogP: 3.6724	Reactive groups: 0

Topological Properties
Globularity: 0.0694627	Sterimol/B1: 2.56295	Sterimol/B2: 4.18012	Sterimol/B3: 5.67742
Sterimol/B4: 6.20144	Sterimol/L: 19.0838

Surface and Volume Properties
Accessible surface: 616.526	Positive charged surface: 358.979	Negative charged surface: 257.547	Volume: 353.875
Hydrophobic surface: 489.747	Hydrophilic surface: 126.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.