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MMsINC code: MMs00440353

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(C)c1ccccc1C[NH+]1CCC(CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-25-20-10-6-5-9-19(20)16-23-13-11-18(12-14-23)21(24)22-15-17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8737 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.53165	SlogP: 2.3393	Reactive groups: 0

Topological Properties
Globularity: 0.101416	Sterimol/B1: 2.24285	Sterimol/B2: 3.62513	Sterimol/B3: 6.00007
Sterimol/B4: 6.45661	Sterimol/L: 17.5396

Surface and Volume Properties
Accessible surface: 646.65	Positive charged surface: 459.025	Negative charged surface: 187.624	Volume: 356.25
Hydrophobic surface: 586.507	Hydrophilic surface: 60.143

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:

MMs00440352
ASINEX-ZINC05045675