MMsINC Database Search


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MMsINC code: MMs00421285

Type: Neutral
Formula: C₂₁H₂₄FN₃O₂

SMILES:

Fc1cc(ccc1)C1(NC(=O)C)CCN(CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H24FN3O2/c1-16(26)24-21(18-8-5-9-19(22)14-18)10-12-25(13-11-21)20(27)23-15-17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2695 kcal/mol

Physical Properties
Molecular Weight: 369.44 g/mol	logS: -4.06143	SlogP: 3.7406	Reactive groups: 0

Topological Properties
Globularity: 0.119209	Sterimol/B1: 2.29749	Sterimol/B2: 2.54737	Sterimol/B3: 6.42285
Sterimol/B4: 8.60281	Sterimol/L: 17.2404

Surface and Volume Properties
Accessible surface: 633.077	Positive charged surface: 386.346	Negative charged surface: 246.731	Volume: 356.625
Hydrophobic surface: 563.89	Hydrophilic surface: 69.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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.