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MMsINC code: MMs00406777

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCn1c2c(nc1NC(=O)COc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9694 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.98604	SlogP: 1.54372	Reactive groups: 0

Topological Properties
Globularity: 0.0445808	Sterimol/B1: 3.16737	Sterimol/B2: 3.53892	Sterimol/B3: 5.69966
Sterimol/B4: 7.44461	Sterimol/L: 18.5187

Surface and Volume Properties
Accessible surface: 679.596	Positive charged surface: 468.927	Negative charged surface: 210.669	Volume: 393.875
Hydrophobic surface: 570.03	Hydrophilic surface: 109.566

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

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Parent related molecule:

MMs00406776
ASINEX-ZINC04941702