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MMsINC code: MMs00797292

Type: Ionized
Formula: C₂₂H₂₉N₄O₄+

SMILES:

O(C)c1ccc(NC(=O)NCC[NH+]2CCN(CC2)c2ccc(cc2)C(OC)=O)cc1

InChI:

InChI=1/C22H28N4O4/c1-29-20-9-5-18(6-10-20)24-22(28)23-11-12-25-13-15-26(16-14-25)19-7-3-17(4-8-19)21(27)30-2/h3-10H,11-16H2,1-2H3,(H2,23,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.036 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -3.60439	SlogP: 1.0084	Reactive groups: 0

Topological Properties
Globularity: 0.01591	Sterimol/B1: 2.55357	Sterimol/B2: 2.70573	Sterimol/B3: 4.20429
Sterimol/B4: 6.02797	Sterimol/L: 26.0581

Surface and Volume Properties
Accessible surface: 752.154	Positive charged surface: 576.214	Negative charged surface: 175.94	Volume: 408.625
Hydrophobic surface: 605.238	Hydrophilic surface: 146.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00797291
CHEMBRIDGE-ZINC04839665