MMsINC Database Search


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MMsINC code: MMs00740676

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1cc(ccc1)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCC

InChI:

InChI=1/C21H21FN2O3/c1-2-3-11-24-17-10-5-4-9-16(17)19(25)18(21(24)27)20(26)23-13-14-7-6-8-15(22)12-14/h4-10,12,25H,2-3,11,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9004 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -5.07252	SlogP: 3.8243	Reactive groups: 0

Topological Properties
Globularity: 0.0657527	Sterimol/B1: 2.1316	Sterimol/B2: 3.67982	Sterimol/B3: 4.17177
Sterimol/B4: 9.22394	Sterimol/L: 17.6482

Surface and Volume Properties
Accessible surface: 639.864	Positive charged surface: 377.378	Negative charged surface: 262.486	Volume: 347.875
Hydrophobic surface: 514.539	Hydrophilic surface: 125.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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.