MMsINC Database Search


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

MMsINC code: MMs00359716

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

Oc1c2ncccc2c([N+](=O)[O-])cc1C(NC(=O)CC)c1ccc(cc1)C

InChI:

InChI=1/C20H19N3O4/c1-3-17(24)22-18(13-8-6-12(2)7-9-13)15-11-16(23(26)27)14-5-4-10-21-19(14)20(15)25/h4-11,18,25H,3H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.348 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.99878	SlogP: 3.86812	Reactive groups: 0

Topological Properties
Globularity: 0.246066	Sterimol/B1: 2.44142	Sterimol/B2: 3.84597	Sterimol/B3: 5.97253
Sterimol/B4: 10.7336	Sterimol/L: 14.4822

Surface and Volume Properties
Accessible surface: 615.155	Positive charged surface: 355.291	Negative charged surface: 254.686	Volume: 339.5
Hydrophobic surface: 439.874	Hydrophilic surface: 175.281

Pharmacophoric Properties
Hydrogen bond donors: 2	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.