MMsINC Database Search


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MMsINC code: MMs03005222

Type: Neutral
Formula: C₂₁H₂₅FN₂O₃

SMILES:

Fc1ccc(OCC(=O)N\N=C\c2ccccc2OCCCCCC)cc1

InChI:

InChI=1/C21H25FN2O3/c1-2-3-4-7-14-26-20-9-6-5-8-17(20)15-23-24-21(25)16-27-19-12-10-18(22)11-13-19/h5-6,8-13,15H,2-4,7,14,16H2,1H3,(H,24,25)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.953 kcal/mol

Physical Properties
Molecular Weight: 372.44 g/mol	logS: -6.03497	SlogP: 4.3139	Reactive groups: 0

Topological Properties
Globularity: 0.011962	Sterimol/B1: 2.37811	Sterimol/B2: 2.38074	Sterimol/B3: 2.41333
Sterimol/B4: 13.4091	Sterimol/L: 18.572

Surface and Volume Properties
Accessible surface: 705.661	Positive charged surface: 471.904	Negative charged surface: 233.757	Volume: 371.5
Hydrophobic surface: 604.682	Hydrophilic surface: 100.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.