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MMsINC code: MMs01782414

Type: Ionized
Formula: C₂₀H₃₅N₂O₂+

SMILES:

O(C(C)C)c1ccc(cc1)C(C(C)C)CC(=O)NCCC[NH+](C)C

InChI:

InChI=1/C20H34N2O2/c1-15(2)19(14-20(23)21-12-7-13-22(5)6)17-8-10-18(11-9-17)24-16(3)4/h8-11,15-16,19H,7,12-14H2,1-6H3,(H,21,23)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3057 kcal/mol

Physical Properties
Molecular Weight: 335.512 g/mol	logS: -3.80013	SlogP: 2.2543	Reactive groups: 0

Topological Properties
Globularity: 0.0650689	Sterimol/B1: 2.99767	Sterimol/B2: 3.7653	Sterimol/B3: 4.53768
Sterimol/B4: 10.8535	Sterimol/L: 16.7234

Surface and Volume Properties
Accessible surface: 678.459	Positive charged surface: 543.334	Negative charged surface: 135.125	Volume: 378.75
Hydrophobic surface: 508.725	Hydrophilic surface: 169.734

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

search links for this molecule:

Parent related molecule:

MMs01782413
IBS-ZINC02091722