MMsINC Database Search


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MMsINC code: MMs00091590

Type: Ionized
Formula: C₂₂H₂₇N₂O+

SMILES:

O=C(N1CCCCC1)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C22H26N2O/c25-22(24-13-4-1-5-14-24)20-10-8-18(9-11-20)16-23-15-12-19-6-2-3-7-21(19)17-23/h2-3,6-11H,1,4-5,12-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5405 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -3.978	SlogP: 2.98667	Reactive groups: 0

Topological Properties
Globularity: 0.0734423	Sterimol/B1: 2.60899	Sterimol/B2: 3.41099	Sterimol/B3: 4.03545
Sterimol/B4: 8.14038	Sterimol/L: 16.204

Surface and Volume Properties
Accessible surface: 621.557	Positive charged surface: 442.55	Negative charged surface: 179.007	Volume: 355.375
Hydrophobic surface: 571.072	Hydrophilic surface: 50.485

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:

MMs00091589
ASINEX-ZINC00203191