MMsINC Database Search


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MMsINC code: MMs02808533

Type: Neutral
Formula: C₂₁H₂₃FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)NCc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C21H23FN2O2/c1-14(2)16-5-3-15(4-6-16)12-23-21(26)17-11-20(25)24(13-17)19-9-7-18(22)8-10-19/h3-10,14,17H,11-13H2,1-2H3,(H,23,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6922 kcal/mol

Physical Properties
Molecular Weight: 354.425 g/mol	logS: -5.00803	SlogP: 3.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0526745	Sterimol/B1: 2.48001	Sterimol/B2: 3.91322	Sterimol/B3: 4.06381
Sterimol/B4: 5.40878	Sterimol/L: 20.3687

Surface and Volume Properties
Accessible surface: 630.307	Positive charged surface: 384.647	Negative charged surface: 245.66	Volume: 346.25
Hydrophobic surface: 515.352	Hydrophilic surface: 114.955

Pharmacophoric Properties
Hydrogen bond donors: 1	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.