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MMsINC code: MMs00779468

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1CCC(N2CCN(CC2)c2ccccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.992 kcal/mol

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

Topological Properties
Globularity: 0.0497849	Sterimol/B1: 3.81202	Sterimol/B2: 4.18087	Sterimol/B3: 4.71165
Sterimol/B4: 5.89475	Sterimol/L: 19.6094

Surface and Volume Properties
Accessible surface: 663.128	Positive charged surface: 425.606	Negative charged surface: 237.522	Volume: 374.5
Hydrophobic surface: 560.103	Hydrophilic surface: 103.025

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

MMs00779469
CHEMBRIDGE-ZINC04712108