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MMsINC code: MMs01053166

Type: Ionized
Formula: C₂₃H₃₁FN₃O₂+

SMILES:

Fc1ccc(cc1)CN(C(=O)Nc1ccccc1OCC)C1CC[NH+](CC1)CC

InChI:

InChI=1/C23H30FN3O2/c1-3-26-15-13-20(14-16-26)27(17-18-9-11-19(24)12-10-18)23(28)25-21-7-5-6-8-22(21)29-4-2/h5-12,20H,3-4,13-17H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1037 kcal/mol

Physical Properties
Molecular Weight: 400.518 g/mol	logS: -4.51576	SlogP: 3.5921	Reactive groups: 0

Topological Properties
Globularity: 0.0936146	Sterimol/B1: 3.01672	Sterimol/B2: 5.45207	Sterimol/B3: 5.70567
Sterimol/B4: 8.60148	Sterimol/L: 17.199

Surface and Volume Properties
Accessible surface: 685.055	Positive charged surface: 481.507	Negative charged surface: 203.548	Volume: 408.125
Hydrophobic surface: 600.553	Hydrophilic surface: 84.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01053165
CHEMDIV-ZINC06877677