MMsINC Database Search


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MMsINC code: MMs01440655

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)N(CC)CC)=O

InChI:

InChI=1/C22H21FN2O3/c1-3-25(4-2)21(26)14-28-22(27)18-13-20(15-9-11-16(23)12-10-15)24-19-8-6-5-7-17(18)19/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4802 kcal/mol

Physical Properties
Molecular Weight: 380.419 g/mol	logS: -5.76631	SlogP: 4.0661	Reactive groups: 0

Topological Properties
Globularity: 0.0324644	Sterimol/B1: 1.99066	Sterimol/B2: 4.97711	Sterimol/B3: 5.78952
Sterimol/B4: 8.37695	Sterimol/L: 15.9211

Surface and Volume Properties
Accessible surface: 657.768	Positive charged surface: 375.486	Negative charged surface: 272.126	Volume: 363.5
Hydrophobic surface: 535.904	Hydrophilic surface: 121.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.