MMsINC Database Search


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

MMsINC code: MMs02340787

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(=O)NCCNC(=O)C

InChI:

InChI=1/C19H21N3O5/c1-13-8-9-16(19(24)21-11-10-20-14(2)23)17(22(25)26)18(13)27-12-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3692 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.47992	SlogP: 2.61452	Reactive groups: 0

Topological Properties
Globularity: 0.0118095	Sterimol/B1: 2.45336	Sterimol/B2: 3.0795	Sterimol/B3: 3.14304
Sterimol/B4: 8.17355	Sterimol/L: 21.4155

Surface and Volume Properties
Accessible surface: 651.29	Positive charged surface: 368.843	Negative charged surface: 282.447	Volume: 350.25
Hydrophobic surface: 490.384	Hydrophilic surface: 160.906

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