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MMsINC code: MMs01825629

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

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

InChI:

InChI=1/C21H22FN3O2/c1-27-17-6-7-20-18(12-17)19(13-23-20)21(26)14-24-8-10-25(11-9-24)16-4-2-15(22)3-5-16/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)=171.062 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -4.09353	SlogP: 3.3205	Reactive groups: 0

Topological Properties
Globularity: 0.0312149	Sterimol/B1: 2.55558	Sterimol/B2: 2.97246	Sterimol/B3: 3.96649
Sterimol/B4: 7.98798	Sterimol/L: 19.1012

Surface and Volume Properties
Accessible surface: 637.374	Positive charged surface: 415.784	Negative charged surface: 215.08	Volume: 348.75
Hydrophobic surface: 545.919	Hydrophilic surface: 91.455

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.