MMsINC Database Search


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MMsINC code: MMs01195348

Type: Neutral
Formula: C₂₁H₂₃FN₂O

SMILES:

Fc1cc(ccc1)C(CC(=O)NC(C)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H23FN2O/c1-14(2)23-21(25)12-18(15-7-6-8-16(22)11-15)19-13-24(3)20-10-5-4-9-17(19)20/h4-11,13-14,18H,12H2,1-3H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6802 kcal/mol

Physical Properties
Molecular Weight: 338.426 g/mol	logS: -4.25017	SlogP: 4.7232	Reactive groups: 0

Topological Properties
Globularity: 0.198327	Sterimol/B1: 2.33963	Sterimol/B2: 4.24144	Sterimol/B3: 5.3282
Sterimol/B4: 8.81182	Sterimol/L: 15.5895

Surface and Volume Properties
Accessible surface: 616.306	Positive charged surface: 391.356	Negative charged surface: 220.591	Volume: 341.625
Hydrophobic surface: 538.965	Hydrophilic surface: 77.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.