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MMsINC code: MMs02824268

Type: Ionized
Formula: C₁₇H₂₅N₂O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)C([NH+]2CCCCC2)C)cc1)CC

InChI:

InChI=1/C17H24N2O3/c1-3-22-17(21)14-7-9-15(10-8-14)18-16(20)13(2)19-11-5-4-6-12-19/h7-10,13H,3-6,11-12H2,1-2H3,(H,18,20)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1284 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.25077	SlogP: 1.2591	Reactive groups: 0

Topological Properties
Globularity: 0.0307354	Sterimol/B1: 3.36929	Sterimol/B2: 3.52285	Sterimol/B3: 3.74671
Sterimol/B4: 4.72	Sterimol/L: 19.586

Surface and Volume Properties
Accessible surface: 594.881	Positive charged surface: 427.533	Negative charged surface: 167.348	Volume: 313.375
Hydrophobic surface: 474.98	Hydrophilic surface: 119.901

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:

MMs02824267
PUBCHEM-ZINC01846728