MMsINC Database Search


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MMsINC code: MMs01155895

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C21H22FN3O2/c1-3-4-13-23-21(26)20-14-19(15-5-7-16(22)8-6-15)24-25(20)17-9-11-18(27-2)12-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3839 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -5.62258	SlogP: 4.2169	Reactive groups: 0

Topological Properties
Globularity: 0.0287216	Sterimol/B1: 2.79334	Sterimol/B2: 3.34775	Sterimol/B3: 7.67562
Sterimol/B4: 9.28198	Sterimol/L: 16.3709

Surface and Volume Properties
Accessible surface: 674.891	Positive charged surface: 426.42	Negative charged surface: 248.471	Volume: 357.5
Hydrophobic surface: 591.089	Hydrophilic surface: 83.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.