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MMsINC code: MMs01903731

Type: Tautomer
Formula: C₂₃H₂₅FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CCN(CC)CC)C(=O)C=1O)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/h5-13,20,28H,3-4,14-15H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.203 kcal/mol

Physical Properties
Molecular Weight: 396.462 g/mol	logS: -4.70989	SlogP: 3.8413	Reactive groups: 1

Topological Properties
Globularity: 0.236324	Sterimol/B1: 2.49687	Sterimol/B2: 5.92865	Sterimol/B3: 6.0902
Sterimol/B4: 7.65225	Sterimol/L: 15.3908

Surface and Volume Properties
Accessible surface: 671.815	Positive charged surface: 397.305	Negative charged surface: 274.511	Volume: 386.25
Hydrophobic surface: 523.494	Hydrophilic surface: 148.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

MMs01903730
IBS-ZINC04870836