MMsINC Database Search


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

MMsINC code: MMs01627202

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1cc(NC(=O)CC(C)c2ccccc2)c(cc1)C)C

InChI:

InChI=1/C19H21NO3/c1-13-9-10-16(19(22)23-3)12-17(13)20-18(21)11-14(2)15-7-5-4-6-8-15/h4-10,12,14H,11H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1799 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.35568	SlogP: 3.91392	Reactive groups: 0

Topological Properties
Globularity: 0.0439974	Sterimol/B1: 2.1387	Sterimol/B2: 3.64496	Sterimol/B3: 3.74112
Sterimol/B4: 8.8368	Sterimol/L: 18.1354

Surface and Volume Properties
Accessible surface: 596.318	Positive charged surface: 386.03	Negative charged surface: 210.288	Volume: 314.5
Hydrophobic surface: 508.964	Hydrophilic surface: 87.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.