MMsINC Database Search


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

MMsINC code: MMs00487000

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

OC(C(=O)Nc1[n+]([O-])cccc1)(c1ccccc1C)c1ccccc1C

InChI:

InChI=1/C21H20N2O3/c1-15-9-3-5-11-17(15)21(25,18-12-6-4-10-16(18)2)20(24)22-19-13-7-8-14-23(19)26/h3-14,25H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.024 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.25448	SlogP: 3.12294	Reactive groups: 0

Topological Properties
Globularity: 0.225966	Sterimol/B1: 2.40381	Sterimol/B2: 5.62262	Sterimol/B3: 5.97448
Sterimol/B4: 6.61346	Sterimol/L: 13.9972

Surface and Volume Properties
Accessible surface: 570.192	Positive charged surface: 299.681	Negative charged surface: 270.511	Volume: 332.625
Hydrophobic surface: 495.978	Hydrophilic surface: 74.214

Pharmacophoric Properties
Hydrogen bond donors: 2	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.