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MMsINC code: MMs03287790

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O(C)c1cc2c(-n3c4c(C2=O)c(NCC[NH+](CC)CC)ccc4nc3C)cc1

InChI:

InChI=1/C22H26N4O2/c1-5-25(6-2)12-11-23-17-8-9-18-21-20(17)22(27)16-13-15(28-4)7-10-19(16)26(21)14(3)24-18/h7-10,13,23H,5-6,11-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.227 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -4.31681	SlogP: 2.22352	Reactive groups: 0

Topological Properties
Globularity: 0.035958	Sterimol/B1: 1.96925	Sterimol/B2: 4.69182	Sterimol/B3: 5.46145
Sterimol/B4: 8.05634	Sterimol/L: 17.6069

Surface and Volume Properties
Accessible surface: 676.473	Positive charged surface: 480.678	Negative charged surface: 195.795	Volume: 381.875
Hydrophobic surface: 548.502	Hydrophilic surface: 127.971

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:

MMs03287788
PUBCHEM-ZINC05499390