MMsINC Database Search


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MMsINC code: MMs02004068

Type: Neutral
Formula: C₂₁H₂₄FN₂O₂+

SMILES:

Fc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(OCC)cc1)CCCC2

InChI:

InChI=1/C21H24FN2O2/c1-2-26-19-12-10-18(11-13-19)23-15-21(25,16-6-8-17(22)9-7-16)24-14-4-3-5-20(23)24/h6-13,25H,2-5,14-15H2,1H3/q+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8913 kcal/mol

Physical Properties
Molecular Weight: 355.433 g/mol	logS: -4.3224	SlogP: 3.9232	Reactive groups: 0

Topological Properties
Globularity: 0.150856	Sterimol/B1: 3.94059	Sterimol/B2: 4.65908	Sterimol/B3: 4.87689
Sterimol/B4: 6.4139	Sterimol/L: 15.7555

Surface and Volume Properties
Accessible surface: 612.073	Positive charged surface: 406.974	Negative charged surface: 205.099	Volume: 346
Hydrophobic surface: 536.786	Hydrophilic surface: 75.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.