MMsINC Database Search


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MMsINC code: MMs01417292

Type: Neutral
Formula: C₂₁H₂₅FN₂O₃

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C21H25FN2O3/c1-4-24(5-2)19-12-8-17(9-13-19)21(26)27-14-20(25)23-15(3)16-6-10-18(22)11-7-16/h6-13,15H,4-5,14H2,1-3H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0133 kcal/mol

Physical Properties
Molecular Weight: 372.44 g/mol	logS: -4.9111	SlogP: 3.8016	Reactive groups: 0

Topological Properties
Globularity: 0.0312433	Sterimol/B1: 2.2253	Sterimol/B2: 2.52347	Sterimol/B3: 5.13992
Sterimol/B4: 6.95077	Sterimol/L: 21.2708

Surface and Volume Properties
Accessible surface: 691.169	Positive charged surface: 420.544	Negative charged surface: 270.624	Volume: 369.125
Hydrophobic surface: 533.921	Hydrophilic surface: 157.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.