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MMsINC code: MMs00541228

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.603 kcal/mol

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

Topological Properties
Globularity: 0.0521728	Sterimol/B1: 3.22784	Sterimol/B2: 3.97033	Sterimol/B3: 4.65346
Sterimol/B4: 6.30495	Sterimol/L: 17.8682

Surface and Volume Properties
Accessible surface: 590.262	Positive charged surface: 365.092	Negative charged surface: 225.169	Volume: 318
Hydrophobic surface: 453.024	Hydrophilic surface: 137.238

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

MMs00541229
CHEMBLOCK-ZINC03998666