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MMsINC code: MMs03353982

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCc1nc(Nc2cc(OC)c(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O3/c1-27-19-8-7-16(15-20(19)28-2)23-22-17-5-3-4-6-18(17)24-21(25-22)9-10-26-11-13-29-14-12-26/h3-8,15H,9-14H2,1-2H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.76 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.19859	SlogP: 1.84817	Reactive groups: 0

Topological Properties
Globularity: 0.113343	Sterimol/B1: 2.35783	Sterimol/B2: 2.46889	Sterimol/B3: 6.32768
Sterimol/B4: 12.7237	Sterimol/L: 16.9325

Surface and Volume Properties
Accessible surface: 715.03	Positive charged surface: 562.916	Negative charged surface: 146.578	Volume: 391.75
Hydrophobic surface: 625.709	Hydrophilic surface: 89.321

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03353981
PUBCHEM-ZINC05703571