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MMsINC code: MMs01840496

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCc1nc2cc(NC(=O)COc3ccccc3)ccc2n1C

InChI:

InChI=1/C22H26N4O3/c1-25-20-8-7-17(23-22(27)16-29-18-5-3-2-4-6-18)15-19(20)24-21(25)9-10-26-11-13-28-14-12-26/h2-8,15H,9-14,16H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7825 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.77723	SlogP: 1.40757	Reactive groups: 0

Topological Properties
Globularity: 0.0120424	Sterimol/B1: 2.28894	Sterimol/B2: 2.92664	Sterimol/B3: 3.52213
Sterimol/B4: 8.5667	Sterimol/L: 23.0372

Surface and Volume Properties
Accessible surface: 714.214	Positive charged surface: 520.677	Negative charged surface: 193.537	Volume: 393
Hydrophobic surface: 606.25	Hydrophilic surface: 107.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01840495
IBS-ZINC02351386