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MMsINC code: MMs01315405

Type: Ionized
Formula: C₂₂H₂₆N₅O+

SMILES:

O=C(NN1CC[NH+](CC1)C)c1cn(nc1-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C22H25N5O/c1-17-8-10-18(11-9-17)21-20(16-27(23-21)19-6-4-3-5-7-19)22(28)24-26-14-12-25(2)13-15-26/h3-11,16H,12-15H2,1-2H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.973 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -4.34923	SlogP: 1.32282	Reactive groups: 0

Topological Properties
Globularity: 0.0484554	Sterimol/B1: 2.01674	Sterimol/B2: 3.48523	Sterimol/B3: 3.53417
Sterimol/B4: 13.8131	Sterimol/L: 17.4351

Surface and Volume Properties
Accessible surface: 701.167	Positive charged surface: 477.475	Negative charged surface: 223.692	Volume: 384.875
Hydrophobic surface: 594.367	Hydrophilic surface: 106.8

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:

MMs01315404
ENAMINE-ZINC03224752