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MMsINC code: MMs00805287

Type: Ionized
Formula: C₁₈H₂₉N₂O₃+

SMILES:

O(CC(O)C[NH2+]C1CCCCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H28N2O3/c1-14(21)20-16-8-10-18(11-9-16)23-13-17(22)12-19-15-6-4-2-3-5-7-15/h8-11,15,17,19,22H,2-7,12-13H2,1H3,(H,20,21)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3095 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -3.17108	SlogP: 1.6709	Reactive groups: 0

Topological Properties
Globularity: 0.0231963	Sterimol/B1: 3.17427	Sterimol/B2: 3.31316	Sterimol/B3: 3.5401
Sterimol/B4: 4.84128	Sterimol/L: 21.5997

Surface and Volume Properties
Accessible surface: 631.449	Positive charged surface: 470.249	Negative charged surface: 161.201	Volume: 332.625
Hydrophobic surface: 523.548	Hydrophilic surface: 107.901

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00805286
CHEMBRIDGE-ZINC04866249