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MMsINC code: MMs03335880

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.181 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -5.16087	SlogP: 4.44	Reactive groups: 0

Topological Properties
Globularity: 0.0816222	Sterimol/B1: 2.2964	Sterimol/B2: 4.19967	Sterimol/B3: 5.74485
Sterimol/B4: 7.83218	Sterimol/L: 15.2854

Surface and Volume Properties
Accessible surface: 609.511	Positive charged surface: 376.258	Negative charged surface: 225.119	Volume: 347.125
Hydrophobic surface: 472.49	Hydrophilic surface: 137.021

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

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Ions/Tautomers related molecules

MMs03335881
PUBCHEM-ZINC05649798