MMsINC Database Search


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MMsINC code: MMs00245567

Type: Neutral
Formula: C₂₂H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)CN(CC1=Cc2cc(ccc2NC1=O)CC)C(=O)CC

InChI:

InChI=1/C22H23FN2O2/c1-3-15-7-10-20-17(11-15)12-18(22(27)24-20)14-25(21(26)4-2)13-16-5-8-19(23)9-6-16/h5-12H,3-4,13-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5632 kcal/mol

Physical Properties
Molecular Weight: 366.436 g/mol	logS: -5.55251	SlogP: 4.42877	Reactive groups: 0

Topological Properties
Globularity: 0.0484531	Sterimol/B1: 2.69776	Sterimol/B2: 4.14565	Sterimol/B3: 4.88416
Sterimol/B4: 6.11767	Sterimol/L: 18.345

Surface and Volume Properties
Accessible surface: 632.008	Positive charged surface: 383.432	Negative charged surface: 248.577	Volume: 358.75
Hydrophobic surface: 501.236	Hydrophilic surface: 130.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.