MMsINC Database Search


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

MMsINC code: MMs00621889

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)CCCc1ccccc1

InChI:

InChI=1/C20H25NO3/c1-23-18-12-11-17(15-19(18)24-2)13-14-21-20(22)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5716 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -3.91975	SlogP: 3.38534	Reactive groups: 0

Topological Properties
Globularity: 0.0493557	Sterimol/B1: 2.14519	Sterimol/B2: 2.5395	Sterimol/B3: 5.12103
Sterimol/B4: 7.34262	Sterimol/L: 20.7699

Surface and Volume Properties
Accessible surface: 661.112	Positive charged surface: 480.04	Negative charged surface: 181.071	Volume: 338.875
Hydrophobic surface: 594.378	Hydrophilic surface: 66.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.