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MMsINC code: MMs00571616

Type: Ionized
Formula: C₂₂H₂₆N₅O+

SMILES:

O=C(NCC[NH+](CC)CC)Cn1c2c(c3nc4c(nc13)cccc4)cccc2

InChI:

InChI=1/C22H25N5O/c1-3-26(4-2)14-13-23-20(28)15-27-19-12-8-5-9-16(19)21-22(27)25-18-11-7-6-10-17(18)24-21/h5-12H,3-4,13-15H2,1-2H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1934 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -5.09358	SlogP: 2.045	Reactive groups: 0

Topological Properties
Globularity: 0.0691326	Sterimol/B1: 2.3591	Sterimol/B2: 5.53792	Sterimol/B3: 5.57311
Sterimol/B4: 8.30475	Sterimol/L: 15.4911

Surface and Volume Properties
Accessible surface: 670.639	Positive charged surface: 444.646	Negative charged surface: 220.668	Volume: 380.875
Hydrophobic surface: 547.845	Hydrophilic surface: 122.794

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

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Parent related molecule:

MMs00571615
CHEMBLOCK-ZINC04708727