MMsINC Database Search


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

MMsINC code: MMs01967934

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C19H18N2O3/c1-11-12(2)21-16-5-4-14(8-15(11)16)19(22)20-9-13-3-6-17-18(7-13)24-10-23-17/h3-8,21H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3757 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.01777	SlogP: 3.70984	Reactive groups: 0

Topological Properties
Globularity: 0.0352155	Sterimol/B1: 2.653	Sterimol/B2: 3.09207	Sterimol/B3: 4.4515
Sterimol/B4: 5.9396	Sterimol/L: 18.7053

Surface and Volume Properties
Accessible surface: 593.94	Positive charged surface: 369.182	Negative charged surface: 218.953	Volume: 308.25
Hydrophobic surface: 460.83	Hydrophilic surface: 133.11

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.