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MMsINC code: MMs00910294

Type: Ionized
Formula: C₂₂H₂₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C22H24N4O2/c27-22(24-10-5-11-26-12-14-28-15-13-26)18-16-21(20-8-3-4-9-23-20)25-19-7-2-1-6-17(18)19/h1-4,6-9,16H,5,10-15H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9103 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -3.59214	SlogP: 1.3318	Reactive groups: 0

Topological Properties
Globularity: 0.0586247	Sterimol/B1: 2.56967	Sterimol/B2: 4.13681	Sterimol/B3: 4.53814
Sterimol/B4: 11.6966	Sterimol/L: 17.2027

Surface and Volume Properties
Accessible surface: 680.059	Positive charged surface: 495.276	Negative charged surface: 179.654	Volume: 376.125
Hydrophobic surface: 569.12	Hydrophilic surface: 110.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00910293
CHEMDIV-ZINC03207494