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MMsINC code: MMs01041971

Type: Ionized
Formula: C₂₂H₂₉FN₃O+

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CCC([NH+]2CCCCC2)CC1

InChI:

InChI=1/C22H28FN3O/c1-16-20(15-21(24-16)17-5-7-18(23)8-6-17)22(27)26-13-9-19(10-14-26)25-11-3-2-4-12-25/h5-8,15,19,24H,2-4,9-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5838 kcal/mol

Physical Properties
Molecular Weight: 370.492 g/mol	logS: -4.05182	SlogP: 2.80262	Reactive groups: 0

Topological Properties
Globularity: 0.0867275	Sterimol/B1: 2.39276	Sterimol/B2: 2.43443	Sterimol/B3: 6.10808
Sterimol/B4: 8.05341	Sterimol/L: 18.7068

Surface and Volume Properties
Accessible surface: 663.865	Positive charged surface: 464.084	Negative charged surface: 199.782	Volume: 374.125
Hydrophobic surface: 593.801	Hydrophilic surface: 70.064

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

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Parent related molecule:

MMs01041970
CHEMDIV-ZINC06818463