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MMsINC code: MMs01840495

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.253 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -3.80162	SlogP: 2.82467	Reactive groups: 0

Topological Properties
Globularity: 0.0134162	Sterimol/B1: 2.32953	Sterimol/B2: 2.84191	Sterimol/B3: 3.81288
Sterimol/B4: 6.48548	Sterimol/L: 23.8398

Surface and Volume Properties
Accessible surface: 705.377	Positive charged surface: 510.7	Negative charged surface: 194.677	Volume: 385.875
Hydrophobic surface: 611.985	Hydrophilic surface: 93.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01840496
IBS-ZINC02351386