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MMsINC code: MMs01327417

Type: Neutral
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)C[NH+]2CCC(CC2)Cc2ccccc2)cc1)C

InChI:

InChI=1/C22H26N2O3/c1-27-22(26)19-7-9-20(10-8-19)23-21(25)16-24-13-11-18(12-14-24)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5125 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -4.61373	SlogP: 1.94927	Reactive groups: 0

Topological Properties
Globularity: 0.0390939	Sterimol/B1: 3.49049	Sterimol/B2: 3.81295	Sterimol/B3: 4.12578
Sterimol/B4: 6.27737	Sterimol/L: 21.6144

Surface and Volume Properties
Accessible surface: 688.353	Positive charged surface: 482.488	Negative charged surface: 205.865	Volume: 378.25
Hydrophobic surface: 589.604	Hydrophilic surface: 98.749

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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Ions/Tautomers related molecules

MMs01327418
ENAMINE-ZINC03245554