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MMsINC code: MMs00541226

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N2CC(NCC2)C)cc1NCc1ccccc1

InChI:

InChI=1/C18H22N4O2/c1-14-13-21(10-9-19-14)16-7-8-18(22(23)24)17(11-16)20-12-15-5-3-2-4-6-15/h2-8,11,14,19-20H,9-10,12-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.984 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.90987	SlogP: 3.2714	Reactive groups: 0

Topological Properties
Globularity: 0.0498845	Sterimol/B1: 3.36951	Sterimol/B2: 3.88354	Sterimol/B3: 4.64472
Sterimol/B4: 6.471	Sterimol/L: 17.8759

Surface and Volume Properties
Accessible surface: 594.095	Positive charged surface: 366.678	Negative charged surface: 227.417	Volume: 317.75
Hydrophobic surface: 455.705	Hydrophilic surface: 138.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs00541227
CHEMBLOCK-ZINC03998665