MMsINC Database Search


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

MMsINC code: MMs01605264

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1CCOc2c1cc1n(Cc3ccc(cc3)C(OC)=O)c(nc1c2)C

InChI:

InChI=1/C19H18N2O4/c1-12-20-15-9-17-18(25-8-7-24-17)10-16(15)21(12)11-13-3-5-14(6-4-13)19(22)23-2/h3-6,9-10H,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9143 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.09011	SlogP: 3.21722	Reactive groups: 0

Topological Properties
Globularity: 0.0778555	Sterimol/B1: 2.37089	Sterimol/B2: 3.26714	Sterimol/B3: 4.4521
Sterimol/B4: 8.76576	Sterimol/L: 17.1336

Surface and Volume Properties
Accessible surface: 585.296	Positive charged surface: 407.586	Negative charged surface: 177.71	Volume: 318
Hydrophobic surface: 487.182	Hydrophilic surface: 98.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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.