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MMsINC code: MMs02859897

Type: Ionized
Formula: C₂₃H₃₀F₂N₃+

SMILES:

Fc1ccc(cc1)C1CCCN(c2c1ccc(F)c2)CC[NH+]1CCN(CC1)C

InChI:

InChI=1/C23H29F2N3/c1-26-11-13-27(14-12-26)15-16-28-10-2-3-21(18-4-6-19(24)7-5-18)22-9-8-20(25)17-23(22)28/h4-9,17,21H,2-3,10-16H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.426 kcal/mol

Physical Properties
Molecular Weight: 386.51 g/mol	logS: -4.05235	SlogP: 2.5272	Reactive groups: 0

Topological Properties
Globularity: 0.12318	Sterimol/B1: 3.71201	Sterimol/B2: 4.92133	Sterimol/B3: 5.37604
Sterimol/B4: 6.25133	Sterimol/L: 18.7457

Surface and Volume Properties
Accessible surface: 661.934	Positive charged surface: 481.129	Negative charged surface: 180.805	Volume: 390.875
Hydrophobic surface: 630.219	Hydrophilic surface: 31.715

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

search links for this molecule:

Parent related molecule:

MMs02859896
PUBCHEM-ZINC02033355