MMsINC Database Search


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

MMsINC code: MMs00776037

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C21H24N4O4/c1-2-3-20(26)22-17-6-4-16(5-7-17)21(27)24-14-12-23(13-15-24)18-8-10-19(11-9-18)25(28)29/h4-11H,2-3,12-15H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.594 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -5.01228	SlogP: 3.2958	Reactive groups: 0

Topological Properties
Globularity: 0.048917	Sterimol/B1: 2.87558	Sterimol/B2: 3.82427	Sterimol/B3: 4.6554
Sterimol/B4: 7.18955	Sterimol/L: 21.4022

Surface and Volume Properties
Accessible surface: 680.312	Positive charged surface: 417.015	Negative charged surface: 263.297	Volume: 371.5
Hydrophobic surface: 489.051	Hydrophilic surface: 191.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.