MMsINC Database Search


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MMsINC code: MMs00429754

Type: Neutral
Formula: C₂₄H₂₂FN₃O₃

SMILES:

Fc1ccc(N(Cc2ccccc2)C(=O)Cn2c3c(n(cc3)C)cc2C(OC)=O)cc1

InChI:

InChI=1/C24H22FN3O3/c1-26-13-12-20-21(26)14-22(24(30)31-2)28(20)16-23(29)27(15-17-6-4-3-5-7-17)19-10-8-18(25)9-11-19/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9462 kcal/mol

Physical Properties
Molecular Weight: 419.456 g/mol	logS: -4.36279	SlogP: 5.0309	Reactive groups: 0

Topological Properties
Globularity: 0.187605	Sterimol/B1: 3.76406	Sterimol/B2: 5.12835	Sterimol/B3: 5.43609
Sterimol/B4: 7.0411	Sterimol/L: 16.2346

Surface and Volume Properties
Accessible surface: 648.173	Positive charged surface: 407.328	Negative charged surface: 240.845	Volume: 400
Hydrophobic surface: 568.716	Hydrophilic surface: 79.457

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.