MMsINC Database Search


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

MMsINC code: MMs01478706

Type: Tautomer
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(NC(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C)C

InChI:

InChI=1/C20H24N2O3/c1-14(13-25-3)21-19(16-8-5-4-6-9-16)20(24)22-18-11-7-10-17(12-18)15(2)23/h4-12,14,19,21H,13H2,1-3H3,(H,22,24)/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.014 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.90393	SlogP: 3.289	Reactive groups: 0

Topological Properties
Globularity: 0.0668804	Sterimol/B1: 3.04413	Sterimol/B2: 4.6363	Sterimol/B3: 6.13388
Sterimol/B4: 6.51812	Sterimol/L: 15.226

Surface and Volume Properties
Accessible surface: 633.617	Positive charged surface: 420.294	Negative charged surface: 213.323	Volume: 343.125
Hydrophobic surface: 537.1	Hydrophilic surface: 96.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01478705
ENAMINE-ZINC03504308