MMsINC Database Search


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MMsINC code: MMs01376560

Type: Neutral
Formula: C₂₁H₂₁F₂N₃O₂

SMILES:

Fc1cccc(F)c1NC(=O)CN(C(=O)CCc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C21H21F2N3O2/c1-2-26(13-19(27)25-21-16(22)7-5-8-17(21)23)20(28)11-10-14-12-24-18-9-4-3-6-15(14)18/h3-9,12,24H,2,10-11,13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8831 kcal/mol

Physical Properties
Molecular Weight: 385.414 g/mol	logS: -4.57191	SlogP: 3.86587	Reactive groups: 0

Topological Properties
Globularity: 0.0541177	Sterimol/B1: 2.1706	Sterimol/B2: 2.66878	Sterimol/B3: 4.40727
Sterimol/B4: 7.79447	Sterimol/L: 19.5077

Surface and Volume Properties
Accessible surface: 660.78	Positive charged surface: 375.323	Negative charged surface: 281.098	Volume: 358.375
Hydrophobic surface: 526.204	Hydrophilic surface: 134.576

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.