MMsINC Database Search


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MMsINC code: MMs00691206

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(CC)c1cc(ccc1OC)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H26N2O2/c1-3-24-20-15-17(9-10-19(20)23-2)16-21-11-13-22(14-12-21)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.693 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.5305	SlogP: 2.2654	Reactive groups: 0

Topological Properties
Globularity: 0.0653103	Sterimol/B1: 2.54764	Sterimol/B2: 2.56023	Sterimol/B3: 5.05743
Sterimol/B4: 8.13581	Sterimol/L: 18.2161

Surface and Volume Properties
Accessible surface: 635.997	Positive charged surface: 491.457	Negative charged surface: 144.539	Volume: 346.5
Hydrophobic surface: 572.14	Hydrophilic surface: 63.857

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

search links for this molecule:

Parent related molecule:

MMs00691205
CHEMBRIDGE-ZINC01227422