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MMsINC code: MMs01782412

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1092 kcal/mol

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

Topological Properties
Globularity: 0.0752126	Sterimol/B1: 2.22458	Sterimol/B2: 3.431	Sterimol/B3: 4.15584
Sterimol/B4: 11.802	Sterimol/L: 16.7516

Surface and Volume Properties
Accessible surface: 682.288	Positive charged surface: 543.223	Negative charged surface: 139.065	Volume: 377.125
Hydrophobic surface: 509.82	Hydrophilic surface: 172.468

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:

MMs01782411
IBS-ZINC02091721