MMsINC Database Search


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

MMsINC code: MMs01628930

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O1c2c(OCC1CNC(=O)c1cc3c(cc1OC)cccc3)cccc2

InChI:

InChI=1/C21H19NO4/c1-24-20-11-15-7-3-2-6-14(15)10-17(20)21(23)22-12-16-13-25-18-8-4-5-9-19(18)26-16/h2-11,16H,12-13H2,1H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.739 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.50321	SlogP: 3.4182	Reactive groups: 0

Topological Properties
Globularity: 0.029168	Sterimol/B1: 2.47054	Sterimol/B2: 2.5587	Sterimol/B3: 3.84598
Sterimol/B4: 9.23973	Sterimol/L: 16.9646

Surface and Volume Properties
Accessible surface: 624.809	Positive charged surface: 403.518	Negative charged surface: 209.075	Volume: 334.125
Hydrophobic surface: 572.524	Hydrophilic surface: 52.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.