MMsINC Database Search


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MMsINC code: MMs01159903

Type: Neutral
Formula: C₂₃H₂₄FN₃O₃

SMILES:

Fc1ccc(-n2nc(cc2C(=O)N2CC(OC(C2)C)C)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C23H24FN3O3/c1-15-13-26(14-16(2)30-15)23(28)22-12-21(17-5-4-6-20(11-17)29-3)25-27(22)19-9-7-18(24)8-10-19/h4-12,15-16H,13-14H2,1-3H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.252 kcal/mol

Physical Properties
Molecular Weight: 409.461 g/mol	logS: -5.41829	SlogP: 3.9364	Reactive groups: 0

Topological Properties
Globularity: 0.0617849	Sterimol/B1: 3.41822	Sterimol/B2: 3.5627	Sterimol/B3: 4.08656
Sterimol/B4: 10.1051	Sterimol/L: 18.0974

Surface and Volume Properties
Accessible surface: 700.05	Positive charged surface: 449.3	Negative charged surface: 250.75	Volume: 388.125
Hydrophobic surface: 600.76	Hydrophilic surface: 99.29

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

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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Ions/Tautomers related molecules: no related molecules available.