MMsINC Database Search


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

MMsINC code: MMs01447864

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C20H24N2O3/c1-4-18(15-8-6-5-7-9-15)20(24)25-14-19(23)21-16-10-12-17(13-11-16)22(2)3/h5-13,18H,4,14H2,1-3H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.68 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.46891	SlogP: 3.4281	Reactive groups: 0

Topological Properties
Globularity: 0.0324613	Sterimol/B1: 2.15596	Sterimol/B2: 2.42255	Sterimol/B3: 4.71035
Sterimol/B4: 6.83993	Sterimol/L: 20.7569

Surface and Volume Properties
Accessible surface: 652.13	Positive charged surface: 452.49	Negative charged surface: 199.639	Volume: 345.75
Hydrophobic surface: 555.825	Hydrophilic surface: 96.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.