MMsINC Database Search


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

MMsINC code: MMs00548132

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(=O)c1c(-c2cc(N)ccc2)c(C(OC)=O)c(nc1C)C)C

InChI:

InChI=1/C17H18N2O4/c1-9-13(16(20)22-3)15(11-6-5-7-12(18)8-11)14(10(2)19-9)17(21)23-4/h5-8H,18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3079 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.66424	SlogP: 2.52084	Reactive groups: 0

Topological Properties
Globularity: 0.154063	Sterimol/B1: 3.21588	Sterimol/B2: 3.97877	Sterimol/B3: 4.32534
Sterimol/B4: 8.31243	Sterimol/L: 12.5849

Surface and Volume Properties
Accessible surface: 546.529	Positive charged surface: 388.948	Negative charged surface: 155.895	Volume: 298.25
Hydrophobic surface: 428.525	Hydrophilic surface: 118.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.