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MMsINC code: MMs02827595

Type: Ionized
Formula: C₂₁H₂₉FN₂O+2

SMILES:

Fc1ccc(cc1)C(OCC[NH+]1CCC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C21H27FN2O/c1-23-12-5-13-24(15-14-23)16-17-25-21(18-6-3-2-4-7-18)19-8-10-20(22)11-9-19/h2-4,6-11,21H,5,12-17H2,1H3/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.657 kcal/mol

Physical Properties
Molecular Weight: 344.474 g/mol	logS: -3.66157	SlogP: 0.8305	Reactive groups: 0

Topological Properties
Globularity: 0.230022	Sterimol/B1: 2.07919	Sterimol/B2: 5.87694	Sterimol/B3: 5.90901
Sterimol/B4: 7.36191	Sterimol/L: 15.1691

Surface and Volume Properties
Accessible surface: 623.204	Positive charged surface: 453.011	Negative charged surface: 170.192	Volume: 364.25
Hydrophobic surface: 567.492	Hydrophilic surface: 55.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02827594
PUBCHEM-ZINC01854404