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MMsINC code: MMs00794638

Type: Ionized
Formula: C₁₉H₃₁N₂O₂+

SMILES:

Oc1ccc(cc1)C1CCCCC1(NC(=O)C[NH+](CC)CC)C

InChI:

InChI=1/C19H30N2O2/c1-4-21(5-2)14-18(23)20-19(3)13-7-6-8-17(19)15-9-11-16(22)12-10-15/h9-12,17,22H,4-8,13-14H2,1-3H3,(H,20,23)/p+1/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5156 kcal/mol

Physical Properties
Molecular Weight: 319.469 g/mol	logS: -3.22959	SlogP: 1.8494	Reactive groups: 0

Topological Properties
Globularity: 0.168821	Sterimol/B1: 2.69024	Sterimol/B2: 4.5641	Sterimol/B3: 5.74825
Sterimol/B4: 8.25812	Sterimol/L: 14.0278

Surface and Volume Properties
Accessible surface: 599.058	Positive charged surface: 442.537	Negative charged surface: 156.52	Volume: 346.875
Hydrophobic surface: 463.758	Hydrophilic surface: 135.3

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00794637
CHEMBRIDGE-ZINC04829029