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MMsINC code: MMs03043502

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O(CCCC)c1ccc(cc1)-c1[nH]c2c(cccc2)c1CCCC[NH3+]

InChI:

InChI=1/C22H28N2O/c1-2-3-16-25-18-13-11-17(12-14-18)22-20(9-6-7-15-23)19-8-4-5-10-21(19)24-22/h4-5,8,10-14,24H,2-3,6-7,9,15-16,23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8097 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -5.27008	SlogP: 4.57837	Reactive groups: 0

Topological Properties
Globularity: 0.0522186	Sterimol/B1: 3.22362	Sterimol/B2: 4.30056	Sterimol/B3: 5.5799
Sterimol/B4: 7.74165	Sterimol/L: 19.6127

Surface and Volume Properties
Accessible surface: 687.224	Positive charged surface: 508.929	Negative charged surface: 173.101	Volume: 366.875
Hydrophobic surface: 556.592	Hydrophilic surface: 130.632

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03043501
PUBCHEM-ZINC03690237