MMsINC Database Search


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

MMsINC code: MMs03042676

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(O)=O)c1CCCCN

InChI:

InChI=1/C21H24N2O3/c1-2-26-16-9-6-14(7-10-16)20-17(5-3-4-12-22)18-13-15(21(24)25)8-11-19(18)23-20/h6-11,13,23H,2-5,12,22H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8934 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.54688	SlogP: 4.21317	Reactive groups: 0

Topological Properties
Globularity: 0.0627764	Sterimol/B1: 2.85554	Sterimol/B2: 4.29823	Sterimol/B3: 4.32783
Sterimol/B4: 8.53332	Sterimol/L: 18.9783

Surface and Volume Properties
Accessible surface: 663.102	Positive charged surface: 446.741	Negative charged surface: 211.683	Volume: 351.125
Hydrophobic surface: 445.612	Hydrophilic surface: 217.49

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