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MMsINC code: MMs00779423

Type: Ionized
Formula: C₂₂H₂₇N₄O₄+

SMILES:

o1nc(nc1C[NH+]1CCN(CC1)c1ccccc1OC)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H26N4O4/c1-27-18-7-5-4-6-17(18)26-12-10-25(11-13-26)15-21-23-22(24-30-21)16-8-9-19(28-2)20(14-16)29-3/h4-9,14H,10-13,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.95 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -5.05252	SlogP: 1.9339	Reactive groups: 0

Topological Properties
Globularity: 0.0815779	Sterimol/B1: 2.33113	Sterimol/B2: 2.47071	Sterimol/B3: 7.12528
Sterimol/B4: 7.30253	Sterimol/L: 20.1296

Surface and Volume Properties
Accessible surface: 718.867	Positive charged surface: 561.316	Negative charged surface: 157.551	Volume: 400.75
Hydrophobic surface: 627.484	Hydrophilic surface: 91.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00779422
CHEMBRIDGE-ZINC04711175