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MMsINC code: MMs01059024

Type: Ionized
Formula: C₂₂H₂₈N₅O+

SMILES:

O=C(N1CC[NH+](CC1)CC)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C22H27N5O/c1-3-20-24-19-6-5-11-23-22(19)27(20)18-9-7-17(8-10-18)16-21(28)26-14-12-25(4-2)13-15-26/h5-11H,3-4,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.663 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -4.14659	SlogP: 1.27234	Reactive groups: 0

Topological Properties
Globularity: 0.0418434	Sterimol/B1: 2.52345	Sterimol/B2: 2.62115	Sterimol/B3: 4.52831
Sterimol/B4: 8.51673	Sterimol/L: 20.8937

Surface and Volume Properties
Accessible surface: 684.118	Positive charged surface: 510.543	Negative charged surface: 173.575	Volume: 388.375
Hydrophobic surface: 558.707	Hydrophilic surface: 125.411

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01059023
CHEMDIV-ZINC06900977