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MMsINC code: MMs02263591

Type: Ionized
Formula: C₂₀H₂₁N₄O₃+

SMILES:

O=C(NCC[NH+](C)C)c1cc([N+](=O)[O-])cc2c1nc(cc2)-c1ccccc1

InChI:

InChI=1/C20H20N4O3/c1-23(2)11-10-21-20(25)17-13-16(24(26)27)12-15-8-9-18(22-19(15)17)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.92 kcal/mol

Physical Properties
Molecular Weight: 365.413 g/mol	logS: -5.17846	SlogP: 1.6843	Reactive groups: 0

Topological Properties
Globularity: 0.0690123	Sterimol/B1: 2.4597	Sterimol/B2: 4.41547	Sterimol/B3: 5.22431
Sterimol/B4: 9.29574	Sterimol/L: 14.9518

Surface and Volume Properties
Accessible surface: 621.392	Positive charged surface: 382.535	Negative charged surface: 231.603	Volume: 349.125
Hydrophobic surface: 437.475	Hydrophilic surface: 183.917

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:

MMs02263590
NCID-ZINC01613461