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MMsINC code: MMs01868513

Type: Ionized
Formula: C₁₈H₂₇N₂O₃+

SMILES:

O(C(=O)C(NC(=O)C1CCC([NH3+])CC1)Cc1ccccc1)CC

InChI:

InChI=1/C18H26N2O3/c1-2-23-18(22)16(12-13-6-4-3-5-7-13)20-17(21)14-8-10-15(19)11-9-14/h3-7,14-16H,2,8-12,19H2,1H3,(H,20,21)/p+1/t14-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5853 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -2.70723	SlogP: 1.07767	Reactive groups: 0

Topological Properties
Globularity: 0.100677	Sterimol/B1: 2.8166	Sterimol/B2: 2.92239	Sterimol/B3: 4.13365
Sterimol/B4: 8.68429	Sterimol/L: 15.7923

Surface and Volume Properties
Accessible surface: 605.067	Positive charged surface: 443	Negative charged surface: 162.067	Volume: 331.375
Hydrophobic surface: 461.714	Hydrophilic surface: 143.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01868512
IBS-ZINC02451395