MMsINC Database Search


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

MMsINC code: MMs01107938

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C20H23N3O5/c1-3-28-16-6-4-15(5-7-16)20(24)22-12-10-21(11-13-22)18-9-8-17(27-2)14-19(18)23(25)26/h4-9,14H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.308 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -4.51381	SlogP: 2.9645	Reactive groups: 0

Topological Properties
Globularity: 0.0974299	Sterimol/B1: 2.55886	Sterimol/B2: 4.66998	Sterimol/B3: 5.19919
Sterimol/B4: 7.40489	Sterimol/L: 19.2464

Surface and Volume Properties
Accessible surface: 651.816	Positive charged surface: 432.492	Negative charged surface: 219.324	Volume: 359.25
Hydrophobic surface: 503.18	Hydrophilic surface: 148.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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.