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MMsINC code: MMs00779466

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O=[N+]([O-])c1ccccc1CN1CCC(N2CCN(CC2)c2ccccc2)CC1

InChI:

InChI=1/C22H28N4O2/c27-26(28)22-9-5-4-6-19(22)18-23-12-10-21(11-13-23)25-16-14-24(15-17-25)20-7-2-1-3-8-20/h1-9,21H,10-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.021 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -4.36742	SlogP: 3.6478	Reactive groups: 0

Topological Properties
Globularity: 0.0857982	Sterimol/B1: 3.49178	Sterimol/B2: 4.38011	Sterimol/B3: 4.49906
Sterimol/B4: 5.62961	Sterimol/L: 18.4789

Surface and Volume Properties
Accessible surface: 642.945	Positive charged surface: 426.668	Negative charged surface: 216.277	Volume: 374.75
Hydrophobic surface: 563.989	Hydrophilic surface: 78.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00779467
CHEMBRIDGE-ZINC04712107