MMsINC Database Search


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MMsINC code: MMs00600291

Type: Ionized
Formula: C₂₂H₂₅N₂O+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)Cc2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C22H24N2O/c1-25-22-8-4-7-21(16-22)24-13-11-23(12-14-24)17-18-9-10-19-5-2-3-6-20(19)15-18/h2-10,15-16H,11-14,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.441 kcal/mol

Physical Properties
Molecular Weight: 333.455 g/mol	logS: -5.03079	SlogP: 3.0199	Reactive groups: 0

Topological Properties
Globularity: 0.0446366	Sterimol/B1: 2.55883	Sterimol/B2: 3.54967	Sterimol/B3: 3.55924
Sterimol/B4: 7.68358	Sterimol/L: 18.2301

Surface and Volume Properties
Accessible surface: 630.287	Positive charged surface: 443.59	Negative charged surface: 176.893	Volume: 356
Hydrophobic surface: 590.171	Hydrophilic surface: 40.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00600290
CHEMBRIDGE-ZINC00277170