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MMsINC code: MMs03335881

Type: Ionized
Formula: C₂₀H₂₅N₄O₂+

SMILES:

O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCC[NH+](CC)CC)ccc1

InChI:

InChI=1/C20H24N4O2/c1-3-23(4-2)14-8-13-21-20-15-9-5-6-10-16(15)22-17-11-7-12-18(19(17)20)24(25)26/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2203 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.13648	SlogP: 3.0229	Reactive groups: 0

Topological Properties
Globularity: 0.0661351	Sterimol/B1: 2.31442	Sterimol/B2: 4.16527	Sterimol/B3: 5.20892
Sterimol/B4: 8.13051	Sterimol/L: 15.4964

Surface and Volume Properties
Accessible surface: 621.366	Positive charged surface: 390.958	Negative charged surface: 221.538	Volume: 355.625
Hydrophobic surface: 475.291	Hydrophilic surface: 146.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03335880
PUBCHEM-ZINC05649798