MMsINC Database Search


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MMsINC code: MMs00407728

Type: Ionized
Formula: C₂₂H₂₈N₃O₂+

SMILES:

O1CC[NH+](CC1)Cc1nc2c(n1CCCCOc1ccccc1)cccc2

InChI:

InChI=1/C22H27N3O2/c1-2-8-19(9-3-1)27-15-7-6-12-25-21-11-5-4-10-20(21)23-22(25)18-24-13-16-26-17-14-24/h1-5,8-11H,6-7,12-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9886 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -3.91721	SlogP: 2.8434	Reactive groups: 0

Topological Properties
Globularity: 0.0899379	Sterimol/B1: 3.25975	Sterimol/B2: 4.62477	Sterimol/B3: 6.38464
Sterimol/B4: 6.71271	Sterimol/L: 17.6774

Surface and Volume Properties
Accessible surface: 681.929	Positive charged surface: 482.339	Negative charged surface: 199.59	Volume: 380.5
Hydrophobic surface: 626.165	Hydrophilic surface: 55.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00407727
ASINEX-ZINC04943195