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MMsINC code: MMs00717631

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1nc(N2CCCCC2C)c2c(n1)cccc2

InChI:

InChI=1/C20H20N4O2/c1-14-7-4-5-12-23(14)20-17-10-2-3-11-18(17)21-19(22-20)15-8-6-9-16(13-15)24(25)26/h2-3,6,8-11,13-14H,4-5,7,12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.893 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -6.93034	SlogP: 4.5838	Reactive groups: 0

Topological Properties
Globularity: 0.102757	Sterimol/B1: 2.36073	Sterimol/B2: 5.02062	Sterimol/B3: 6.16161
Sterimol/B4: 7.38212	Sterimol/L: 15.6326

Surface and Volume Properties
Accessible surface: 589.664	Positive charged surface: 329.929	Negative charged surface: 252.595	Volume: 333.25
Hydrophobic surface: 463.165	Hydrophilic surface: 126.499

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

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: no related molecules available.