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MMsINC code: MMs03436858

Type: Ionized
Formula: C₂₀H₃₁N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C

InChI:

InChI=1/C20H30N2O3/c1-19(2)12-15(13-20(3,4)22-19)21-18(23)10-8-14-7-9-16(24-5)17(11-14)25-6/h7-11,15,22H,12-13H2,1-6H3,(H,21,23)/p+1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2491 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -3.74136	SlogP: 2.1162	Reactive groups: 0

Topological Properties
Globularity: 0.0748218	Sterimol/B1: 3.00279	Sterimol/B2: 3.79306	Sterimol/B3: 5.59687
Sterimol/B4: 6.66487	Sterimol/L: 18.8854

Surface and Volume Properties
Accessible surface: 662.856	Positive charged surface: 502.45	Negative charged surface: 160.406	Volume: 367.125
Hydrophobic surface: 529.196	Hydrophilic surface: 133.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03436857
PUBCHEM-ZINC05902837