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IBS-ZINC04870836

MMsINC code: MMs01903736

Type: Ionized
Formula: C₂₃H₂₆FN₂O₃+

SMILES:

Fc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH+](CC)CC)C(=O)C\1=O)c1ccccc1

InChI:

InChI=1/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(24)13-11-17/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/b21-19+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2194 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.47 g/mol	logS: -4.6855	SlogP: 2.2676	Reactive groups: 1

Topological Properties
Globularity: 0.0919427	Sterimol/B1: 3.52898	Sterimol/B2: 4.065	Sterimol/B3: 6.37543
Sterimol/B4: 6.3858	Sterimol/L: 17.6432

Surface and Volume Properties
Accessible surface: 685.474	Positive charged surface: 428.36	Negative charged surface: 257.114	Volume: 394
Hydrophobic surface: 533.051	Hydrophilic surface: 152.423

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01903730
IBS-ZINC04870836