MMsINC Database Search


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MMsINC code: MMs01922489

Type: Ionized
Formula: C₂₂H₂₄N₃O+

SMILES:

O=C(Nc1ccc(N2CC[NH+](CC2)C)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H23N3O/c1-24-12-14-25(15-13-24)21-10-8-20(9-11-21)23-22(26)19-7-6-17-4-2-3-5-18(17)16-19/h2-11,16H,12-15H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.361 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -5.1825	SlogP: 2.4268	Reactive groups: 0

Topological Properties
Globularity: 0.024245	Sterimol/B1: 2.72623	Sterimol/B2: 3.37292	Sterimol/B3: 4.11886
Sterimol/B4: 4.52461	Sterimol/L: 21.5966

Surface and Volume Properties
Accessible surface: 636.367	Positive charged surface: 435.181	Negative charged surface: 190.817	Volume: 358.625
Hydrophobic surface: 542.388	Hydrophilic surface: 93.979

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

MMs01922488
IBS-ZINC05100068