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MMsINC code: MMs01800150

Type: Ionized
Formula: C₂₂H₂₉N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)c1ncccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H28N4O2/c1-17(2)18-6-8-19(9-7-18)22(28)26-15-13-25(14-16-26)12-11-24-21(27)20-5-3-4-10-23-20/h3-10,17H,11-16H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.115 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -3.78697	SlogP: 0.9757	Reactive groups: 0

Topological Properties
Globularity: 0.0430836	Sterimol/B1: 2.26191	Sterimol/B2: 2.87064	Sterimol/B3: 4.90892
Sterimol/B4: 8.25507	Sterimol/L: 22.4836

Surface and Volume Properties
Accessible surface: 709.082	Positive charged surface: 516.264	Negative charged surface: 192.817	Volume: 395
Hydrophobic surface: 558.81	Hydrophilic surface: 150.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01800149
IBS-ZINC02199988