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MMsINC code: MMs01332431

Type: Ionized
Formula: C₁₉H₃₂NO₂+

SMILES:

O(CC(O)C[NH+]1CCCCC1C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H31NO2/c1-14(2)18-9-8-15(3)11-19(18)22-13-17(21)12-20-10-6-5-7-16(20)4/h8-9,11,14,16-17,21H,5-7,10,12-13H2,1-4H3/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9756 kcal/mol

Physical Properties
Molecular Weight: 306.47 g/mol	logS: -3.85241	SlogP: 2.31542	Reactive groups: 0

Topological Properties
Globularity: 0.0869148	Sterimol/B1: 2.27873	Sterimol/B2: 3.21264	Sterimol/B3: 4.47409
Sterimol/B4: 8.27662	Sterimol/L: 16.146

Surface and Volume Properties
Accessible surface: 605.38	Positive charged surface: 459.967	Negative charged surface: 145.413	Volume: 341.5
Hydrophobic surface: 520.445	Hydrophilic surface: 84.935

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01332430
ENAMINE-ZINC03254040