MMsINC Database Search


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

MMsINC code: MMs00370194

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)C1CC(=O)N(Nc2ccccc2)C1=O

InChI:

InChI=1/C19H20N2O3/c1-13(2)24-16-10-8-14(9-11-16)17-12-18(22)21(19(17)23)20-15-6-4-3-5-7-15/h3-11,13,17,20H,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7047 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.00507	SlogP: 3.3434	Reactive groups: 0

Topological Properties
Globularity: 0.0677385	Sterimol/B1: 2.36769	Sterimol/B2: 4.63436	Sterimol/B3: 5.13555
Sterimol/B4: 5.68822	Sterimol/L: 16.9275

Surface and Volume Properties
Accessible surface: 581.272	Positive charged surface: 335.365	Negative charged surface: 245.907	Volume: 316.25
Hydrophobic surface: 437.246	Hydrophilic surface: 144.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.