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MMsINC code: MMs02397339

Type: Ionized
Formula: C₂₀H₃₆NO₂+

SMILES:

O(CCCC)c1ccc(cc1)CC(O)C[NH2+]C(CCCCC)C

InChI:

InChI=1/C20H35NO2/c1-4-6-8-9-17(3)21-16-19(22)15-18-10-12-20(13-11-18)23-14-7-5-2/h10-13,17,19,21-22H,4-9,14-16H2,1-3H3/p+1/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.824 kcal/mol

Physical Properties
Molecular Weight: 322.513 g/mol	logS: -4.45635	SlogP: 3.30107	Reactive groups: 0

Topological Properties
Globularity: 0.034172	Sterimol/B1: 2.31646	Sterimol/B2: 3.2601	Sterimol/B3: 4.30106
Sterimol/B4: 8.54312	Sterimol/L: 23.0712

Surface and Volume Properties
Accessible surface: 715.353	Positive charged surface: 550.604	Negative charged surface: 164.749	Volume: 370.25
Hydrophobic surface: 607.325	Hydrophilic surface: 108.028

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

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Parent related molecule:

MMs02397338
NCID-ZINC04721970