MMsINC Database Search


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MMsINC code: MMs01136594

Type: Neutral
Formula: C₂₁H₂₇FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CCN(C(=O)c1ccoc1)CCCCCC

InChI:

InChI=1/C21H27FN2O3/c1-2-3-4-5-12-24(21(26)18-11-14-27-16-18)13-10-20(25)23-15-17-6-8-19(22)9-7-17/h6-9,11,14,16H,2-5,10,12-13,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1103 kcal/mol

Physical Properties
Molecular Weight: 374.456 g/mol	logS: -5.21568	SlogP: 4.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0391906	Sterimol/B1: 3.06548	Sterimol/B2: 3.32902	Sterimol/B3: 4.06531
Sterimol/B4: 9.4744	Sterimol/L: 20.1967

Surface and Volume Properties
Accessible surface: 698.189	Positive charged surface: 416.514	Negative charged surface: 281.675	Volume: 371.875
Hydrophobic surface: 585.4	Hydrophilic surface: 112.789

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.