MMsINC Database Search


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

MMsINC code: MMs00701439

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C21H25NO4/c1-4-25-20(23)18(21(24)26-5-2)19(16-11-7-6-8-12-16)22-17-13-9-10-15(3)14-17/h6-14,18-19,22H,4-5H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9189 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.6504	SlogP: 3.98612	Reactive groups: 0

Topological Properties
Globularity: 0.114196	Sterimol/B1: 4.07432	Sterimol/B2: 4.46444	Sterimol/B3: 5.76117
Sterimol/B4: 8.51676	Sterimol/L: 16.5098

Surface and Volume Properties
Accessible surface: 667.405	Positive charged surface: 437.681	Negative charged surface: 229.724	Volume: 357
Hydrophobic surface: 567.837	Hydrophilic surface: 99.568

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.