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MMsINC code: MMs00525061

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C(=O)N3CC[NH+](CC3)C)c2C)cc1

InChI:

InChI=1/C22H25N3O2/c1-16-19-14-18(27-15-17-6-4-3-5-7-17)8-9-20(19)23-21(16)22(26)25-12-10-24(2)11-13-25/h3-9,14,23H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0384 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -3.86893	SlogP: 2.29222	Reactive groups: 0

Topological Properties
Globularity: 0.0615776	Sterimol/B1: 2.20323	Sterimol/B2: 4.41012	Sterimol/B3: 4.70041
Sterimol/B4: 5.99649	Sterimol/L: 20.3553

Surface and Volume Properties
Accessible surface: 664.114	Positive charged surface: 463.827	Negative charged surface: 195.66	Volume: 371.75
Hydrophobic surface: 553.487	Hydrophilic surface: 110.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00525060
CHEMBLOCK-ZINC01435771