MMsINC Database Search


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MMsINC code: MMs01725820

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O=C(N(C1CC[NH+](CC1)CCc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2808 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -3.94536	SlogP: 2.71957	Reactive groups: 0

Topological Properties
Globularity: 0.0495503	Sterimol/B1: 2.46012	Sterimol/B2: 3.09473	Sterimol/B3: 3.69078
Sterimol/B4: 10.0043	Sterimol/L: 18.1791

Surface and Volume Properties
Accessible surface: 641.701	Positive charged surface: 431.111	Negative charged surface: 210.59	Volume: 368.375
Hydrophobic surface: 575.887	Hydrophilic surface: 65.814

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:

MMs01725819
FDA-ZINC02522669