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MMsINC code: MMs01312919

Type: Neutral
Formula: C₁₈H₂₇N₂O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)C[NH+](CC)C2CCCCC2)cc1)C

InChI:

InChI=1/C18H26N2O3/c1-3-20(16-7-5-4-6-8-16)13-17(21)19-15-11-9-14(10-12-15)18(22)23-2/h9-12,16H,3-8,13H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.041 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -3.64055	SlogP: 1.6492	Reactive groups: 0

Topological Properties
Globularity: 0.0650947	Sterimol/B1: 2.28278	Sterimol/B2: 3.2659	Sterimol/B3: 4.00849
Sterimol/B4: 8.10336	Sterimol/L: 17.528

Surface and Volume Properties
Accessible surface: 605.642	Positive charged surface: 455.154	Negative charged surface: 150.489	Volume: 330.875
Hydrophobic surface: 501.14	Hydrophilic surface: 104.502

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

MMs01312920
ENAMINE-ZINC03220223