MMsINC Database Search


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

MMsINC code: MMs00670904

Type: Neutral
Formula: C₂₁H₂₂N₄O₅

SMILES:

O=C(N1CCC(CC1)C(=O)Nc1ccc(NC(=O)C)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H22N4O5/c1-14(26)22-17-4-6-18(7-5-17)23-20(27)15-10-12-24(13-11-15)21(28)16-2-8-19(9-3-16)25(29)30/h2-9,15H,10-13H2,1H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.028 kcal/mol

Physical Properties
Molecular Weight: 410.43 g/mol	logS: -4.72999	SlogP: 3.0441	Reactive groups: 0

Topological Properties
Globularity: 0.0517095	Sterimol/B1: 3.47537	Sterimol/B2: 4.25697	Sterimol/B3: 4.85907
Sterimol/B4: 5.90493	Sterimol/L: 21.3318

Surface and Volume Properties
Accessible surface: 684.162	Positive charged surface: 389.726	Negative charged surface: 294.435	Volume: 372.125
Hydrophobic surface: 485.413	Hydrophilic surface: 198.749

Pharmacophoric Properties
Hydrogen bond donors: 2	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.