MMsINC Database Search


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MMsINC code: MMs01041972

Type: Neutral
Formula: C₂₁H₂₁FN₄O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H21FN4O/c1-15-18(14-19(24-15)16-5-7-17(22)8-6-16)21(27)26-12-10-25(11-13-26)20-4-2-3-9-23-20/h2-9,14,24H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.368 kcal/mol

Physical Properties
Molecular Weight: 364.424 g/mol	logS: -3.7955	SlogP: 3.48662	Reactive groups: 0

Topological Properties
Globularity: 0.0933334	Sterimol/B1: 2.37756	Sterimol/B2: 2.58998	Sterimol/B3: 5.65004
Sterimol/B4: 8.33258	Sterimol/L: 17.8333

Surface and Volume Properties
Accessible surface: 626.303	Positive charged surface: 395.236	Negative charged surface: 231.067	Volume: 348.625
Hydrophobic surface: 551.205	Hydrophilic surface: 75.098

Pharmacophoric Properties
Hydrogen bond donors: 1	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.