MMsINC Database Search


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

MMsINC code: MMs02122481

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C(=O)C(Cc1ccccc1)c1n(ncc1)-c1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C20H19N3O4/c1-2-27-20(24)18(13-15-7-4-3-5-8-15)19-11-12-21-22(19)16-9-6-10-17(14-16)23(25)26/h3-12,14,18H,2,13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.619 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.95628	SlogP: 3.66987	Reactive groups: 0

Topological Properties
Globularity: 0.291488	Sterimol/B1: 2.13755	Sterimol/B2: 2.66972	Sterimol/B3: 7.40456
Sterimol/B4: 8.69233	Sterimol/L: 14.9938

Surface and Volume Properties
Accessible surface: 594.93	Positive charged surface: 316.303	Negative charged surface: 278.627	Volume: 343.5
Hydrophobic surface: 452.873	Hydrophilic surface: 142.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.