MMsINC Database Search


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

MMsINC code: MMs03042671

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C20H22N2O3/c1-25-15-8-5-13(6-9-15)19-16(4-2-3-11-21)17-12-14(20(23)24)7-10-18(17)22-19/h5-10,12,22H,2-4,11,21H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1511 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.21967	SlogP: 3.82307	Reactive groups: 0

Topological Properties
Globularity: 0.0789222	Sterimol/B1: 2.50849	Sterimol/B2: 3.61125	Sterimol/B3: 4.60319
Sterimol/B4: 8.88353	Sterimol/L: 17.9238

Surface and Volume Properties
Accessible surface: 624.845	Positive charged surface: 432.266	Negative charged surface: 187.679	Volume: 333.25
Hydrophobic surface: 427.639	Hydrophilic surface: 197.206

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.