MMsINC Database Search


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MMsINC code: MMs00298098

Type: Ionized
Formula: C₁₉H₂₁N₄O₄+

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CC[NH+](CC1)C\C=C\c1cccc
c1

InChI:

InChI=1/C19H20N4O4/c24-22(25)17-8-9-18(19(15-17)23(26)27)21-13-11-20(12-14-21)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.319 kcal/mol

Physical Properties
Molecular Weight: 369.401 g/mol	logS: -5.18881	SlogP: 1.9213	Reactive groups: 0

Topological Properties
Globularity: 0.0331066	Sterimol/B1: 3.10937	Sterimol/B2: 3.53243	Sterimol/B3: 3.63324
Sterimol/B4: 6.14205	Sterimol/L: 20.2877

Surface and Volume Properties
Accessible surface: 628.401	Positive charged surface: 344.66	Negative charged surface: 283.74	Volume: 345.75
Hydrophobic surface: 443.674	Hydrophilic surface: 184.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00298097
ASINEX-ZINC04043671