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MMsINC code: MMs01718721

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O=C(Nc1cc(ccc1C)C)C(NCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C20H27N3O/c1-15-10-11-16(2)18(14-15)22-20(24)19(21-12-13-23(3)4)17-8-6-5-7-9-17/h5-11,14,19,21H,12-13H2,1-4H3,(H,22,24)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7751 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.6297	SlogP: 1.81284	Reactive groups: 0

Topological Properties
Globularity: 0.132123	Sterimol/B1: 2.26005	Sterimol/B2: 3.57603	Sterimol/B3: 6.06367
Sterimol/B4: 9.15268	Sterimol/L: 17.3734

Surface and Volume Properties
Accessible surface: 652.808	Positive charged surface: 464.535	Negative charged surface: 188.274	Volume: 358
Hydrophobic surface: 558.873	Hydrophilic surface: 93.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01718720
ENAMINE-ZINC07003931