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MMsINC code: MMs01354385

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C(NCC([NH+](C)C)c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H21N3O/c1-23(2)19(16-9-4-3-5-10-16)14-21-20(24)18-13-12-15-8-6-7-11-17(15)22-18/h3-13,19H,14H2,1-2H3,(H,21,24)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7974 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -3.91387	SlogP: 1.9459	Reactive groups: 0

Topological Properties
Globularity: 0.0794026	Sterimol/B1: 2.69683	Sterimol/B2: 3.31821	Sterimol/B3: 4.89349
Sterimol/B4: 6.83023	Sterimol/L: 17.9935

Surface and Volume Properties
Accessible surface: 589.876	Positive charged surface: 381.106	Negative charged surface: 204.223	Volume: 334.625
Hydrophobic surface: 497.011	Hydrophilic surface: 92.865

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:

MMs01354384
ENAMINE-ZINC03293168