MMsINC Database Search


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MMsINC code: MMs01431122

Type: Neutral
Formula: C₂₃H₂₃FN₂O

SMILES:

Fc1ccc(cc1)C(NC(=O)CNC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H23FN2O/c1-17(18-12-14-21(24)15-13-18)26-22(27)16-25-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17,23,25H,16H2,1H3,(H,26,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4447 kcal/mol

Physical Properties
Molecular Weight: 362.448 g/mol	logS: -5.45594	SlogP: 4.5731	Reactive groups: 0

Topological Properties
Globularity: 0.107154	Sterimol/B1: 2.12331	Sterimol/B2: 5.40268	Sterimol/B3: 6.0076
Sterimol/B4: 6.04928	Sterimol/L: 17.5029

Surface and Volume Properties
Accessible surface: 663.676	Positive charged surface: 368.281	Negative charged surface: 295.395	Volume: 365.75
Hydrophobic surface: 602.191	Hydrophilic surface: 61.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.