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IFLAB-ZINC04303794

MMsINC code: MMs02037317

Type: Ionized
Formula: C₂₃H₂₉FN₃O₃+

SMILES:

Fc1ccc(N2CC[NH+](CC2)C(CNC(=O)C(C)C)c2cc3OCOc3cc2)cc1

InChI:

InChI=1/C23H28FN3O3/c1-16(2)23(28)25-14-20(17-3-8-21-22(13-17)30-15-29-21)27-11-9-26(10-12-27)19-6-4-18(24)5-7-19/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,25,28)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.549 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.501 g/mol	logS: -3.93608	SlogP: 1.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0633061	Sterimol/B1: 2.46909	Sterimol/B2: 4.01375	Sterimol/B3: 5.19885
Sterimol/B4: 7.65698	Sterimol/L: 19.2123

Surface and Volume Properties
Accessible surface: 677.941	Positive charged surface: 479.471	Negative charged surface: 198.47	Volume: 406.5
Hydrophobic surface: 536.115	Hydrophilic surface: 141.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02037316
IFLAB-ZINC04303794