MMsINC Database Search


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MMsINC code: MMs01626805

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

Oc1ccc2c(cccc2)c1C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H21N3O/c24-19-9-8-16-5-1-2-6-17(16)18(19)15-22-11-13-23(14-12-22)20-7-3-4-10-21-20/h1-10,24H,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2868 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -3.67158	SlogP: 2.1119	Reactive groups: 0

Topological Properties
Globularity: 0.0945565	Sterimol/B1: 2.52368	Sterimol/B2: 3.121	Sterimol/B3: 4.94774
Sterimol/B4: 7.0266	Sterimol/L: 16.9121

Surface and Volume Properties
Accessible surface: 579.74	Positive charged surface: 401.114	Negative charged surface: 170.003	Volume: 327.25
Hydrophobic surface: 502.47	Hydrophilic surface: 77.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01626804
ENAMINE-ZINC05603427