MMsINC Database Search


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MMsINC code: MMs03837018

Type: Neutral
Formula: C₂₁H₂₅FN₂O₃

SMILES:

Fc1cc(NC(=O)C(NC(=O)c2ccccc2OCC)C(C)C)c(cc1)C

InChI:

InChI=1/C21H25FN2O3/c1-5-27-18-9-7-6-8-16(18)20(25)24-19(13(2)3)21(26)23-17-12-15(22)11-10-14(17)4/h6-13,19H,5H2,1-4H3,(H,23,26)(H,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.641 kcal/mol

Physical Properties
Molecular Weight: 372.44 g/mol	logS: -5.09123	SlogP: 3.92592	Reactive groups: 0

Topological Properties
Globularity: 0.122636	Sterimol/B1: 1.969	Sterimol/B2: 2.93746	Sterimol/B3: 6.3913
Sterimol/B4: 8.50507	Sterimol/L: 17.3469

Surface and Volume Properties
Accessible surface: 658.576	Positive charged surface: 402.377	Negative charged surface: 256.199	Volume: 362.375
Hydrophobic surface: 560.632	Hydrophilic surface: 97.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.