MMsINC Database Search


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MMsINC code: MMs00394995

Type: Neutral
Formula: C₂₁H₂₄FN₃O₃

SMILES:

Fc1ccccc1NC(=O)N1CCC(NC(=O)c2ccc(OCC)cc2)CC1

InChI:

InChI=1/C21H24FN3O3/c1-2-28-17-9-7-15(8-10-17)20(26)23-16-11-13-25(14-12-16)21(27)24-19-6-4-3-5-18(19)22/h3-10,16H,2,11-14H2,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8817 kcal/mol

Physical Properties
Molecular Weight: 385.439 g/mol	logS: -4.48762	SlogP: 3.6507	Reactive groups: 0

Topological Properties
Globularity: 0.0501767	Sterimol/B1: 2.33952	Sterimol/B2: 3.83132	Sterimol/B3: 4.34015
Sterimol/B4: 6.02487	Sterimol/L: 22.3647

Surface and Volume Properties
Accessible surface: 688.961	Positive charged surface: 441.078	Negative charged surface: 247.883	Volume: 363.5
Hydrophobic surface: 589.201	Hydrophilic surface: 99.76

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.