MMsINC Database Search


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

MMsINC code: MMs00536963

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NC(C)c1ccc(OC)cc1

InChI:

InChI=1/C20H25NO3/c1-4-5-14-24-19-12-8-17(9-13-19)20(22)21-15(2)16-6-10-18(23-3)11-7-16/h6-13,15H,4-5,14H2,1-3H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.874 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.77108	SlogP: 4.4606	Reactive groups: 0

Topological Properties
Globularity: 0.028097	Sterimol/B1: 3.28099	Sterimol/B2: 3.69253	Sterimol/B3: 4.33474
Sterimol/B4: 7.54488	Sterimol/L: 18.5996

Surface and Volume Properties
Accessible surface: 651.051	Positive charged surface: 440.102	Negative charged surface: 210.949	Volume: 342.75
Hydrophobic surface: 558.883	Hydrophilic surface: 92.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.