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MMsINC code: MMs00895737

Type: Ionized
Formula: C₂₂H₂₅N₄O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C1=NN(C(=O)c2c1cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C22H24N4O4/c1-29-17-6-4-5-16(15-17)26-22(28)19-8-3-2-7-18(19)20(24-26)21(27)23-9-10-25-11-13-30-14-12-25/h2-8,15H,9-14H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.106 kcal/mol

Physical Properties
Molecular Weight: 409.466 g/mol	logS: -4.29725	SlogP: 0.091	Reactive groups: 0

Topological Properties
Globularity: 0.0196662	Sterimol/B1: 2.46267	Sterimol/B2: 3.14147	Sterimol/B3: 3.50703
Sterimol/B4: 11.1446	Sterimol/L: 19.4384

Surface and Volume Properties
Accessible surface: 707.242	Positive charged surface: 513.094	Negative charged surface: 194.148	Volume: 392.375
Hydrophobic surface: 580.949	Hydrophilic surface: 126.293

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:

MMs00895736
CHEMDIV-ZINC02941765