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MMsINC code: MMs00326057

Type: Ionized
Formula: C₂₂H₂₆N₃O₃+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+]2CCC(NC(=O)c3ccccc3)CC2)cc1

InChI:

InChI=1/C22H25N3O3/c1-16(26)17-7-9-19(10-8-17)23-21(27)15-25-13-11-20(12-14-25)24-22(28)18-5-3-2-4-6-18/h2-10,20H,11-15H2,1H3,(H,23,27)(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3016 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -4.26559	SlogP: 1.305	Reactive groups: 0

Topological Properties
Globularity: 0.0293447	Sterimol/B1: 2.12404	Sterimol/B2: 3.50582	Sterimol/B3: 3.71735
Sterimol/B4: 7.49297	Sterimol/L: 22.3675

Surface and Volume Properties
Accessible surface: 696.828	Positive charged surface: 444.386	Negative charged surface: 252.442	Volume: 382.875
Hydrophobic surface: 557.393	Hydrophilic surface: 139.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00326056
ASINEX-ZINC04324683