MMsINC Database Search


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

MMsINC code: MMs00480030

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O=C1NC(C)=C(C(OCC)=O)C(N1C(=O)Cc1ccccc1)C

InChI:

InChI=1/C17H20N2O4/c1-4-23-16(21)15-11(2)18-17(22)19(12(15)3)14(20)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H,18,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3872 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.51477	SlogP: 2.00647	Reactive groups: 0

Topological Properties
Globularity: 0.0640881	Sterimol/B1: 1.969	Sterimol/B2: 3.38087	Sterimol/B3: 3.89347
Sterimol/B4: 8.76752	Sterimol/L: 15.6486

Surface and Volume Properties
Accessible surface: 565.136	Positive charged surface: 363.239	Negative charged surface: 201.898	Volume: 303.625
Hydrophobic surface: 429.62	Hydrophilic surface: 135.516

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.