MMsINC Database Search


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

MMsINC code: MMs00816787

Type: Ionized
Formula: C₁₉H₂₃N₄O₄+

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CC[NH+](CC3)C)cc2)ccc1

InChI:

InChI=1/C19H22N4O4/c1-21-8-10-22(11-9-21)17-7-6-14(12-18(17)23(25)26)19(24)20-15-4-3-5-16(13-15)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.253 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -4.14523	SlogP: 1.1904	Reactive groups: 0

Topological Properties
Globularity: 0.0325086	Sterimol/B1: 3.40589	Sterimol/B2: 3.87334	Sterimol/B3: 4.00694
Sterimol/B4: 4.67803	Sterimol/L: 20.3506

Surface and Volume Properties
Accessible surface: 631.625	Positive charged surface: 442.056	Negative charged surface: 189.57	Volume: 356.125
Hydrophobic surface: 468.864	Hydrophilic surface: 162.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00816786
CHEMBRIDGE-ZINC04977928