MMsINC Database Search


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MMsINC code: MMs00691003

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1ccc(OC)c(C)c1C

InChI:

InChI=1/C22H30N2O2/c1-5-26-22-9-7-6-8-20(22)24-14-12-23(13-15-24)16-19-10-11-21(25-4)18(3)17(19)2/h6-11H,5,12-16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.777 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -4.16489	SlogP: 2.88224	Reactive groups: 0

Topological Properties
Globularity: 0.0596352	Sterimol/B1: 2.51795	Sterimol/B2: 3.07051	Sterimol/B3: 4.03842
Sterimol/B4: 8.20794	Sterimol/L: 18.083

Surface and Volume Properties
Accessible surface: 655.376	Positive charged surface: 499.499	Negative charged surface: 155.877	Volume: 383.75
Hydrophobic surface: 609.186	Hydrophilic surface: 46.19

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00691002
CHEMBRIDGE-ZINC01227165