MMsINC Database Search


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MMsINC code: MMs01952050

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)CC(=O)c2c3cc(ccc3[nH]c2)C)cc1

InChI:

InChI=1/C21H22FN3O/c1-15-2-7-20-18(12-15)19(13-23-20)21(26)14-24-8-10-25(11-9-24)17-5-3-16(22)4-6-17/h2-7,12-13,23H,8-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.056 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -4.51707	SlogP: 3.62032	Reactive groups: 0

Topological Properties
Globularity: 0.034669	Sterimol/B1: 2.03492	Sterimol/B2: 2.86431	Sterimol/B3: 4.05723
Sterimol/B4: 7.84058	Sterimol/L: 19.0503

Surface and Volume Properties
Accessible surface: 614.111	Positive charged surface: 380.53	Negative charged surface: 227.674	Volume: 343.125
Hydrophobic surface: 533.857	Hydrophilic surface: 80.254

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.