MMsINC Database Search


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MMsINC code: MMs01171799

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc(on1)C1N(CCCC1)C(=O)c1ccc(cc1)CC

InChI:

InChI=1/C22H22FN3O2/c1-2-15-6-8-17(9-7-15)22(27)26-14-4-3-5-19(26)21-24-20(25-28-21)16-10-12-18(23)13-11-16/h6-13,19H,2-5,14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.278 kcal/mol

Physical Properties
Molecular Weight: 379.435 g/mol	logS: -7.03004	SlogP: 4.90097	Reactive groups: 0

Topological Properties
Globularity: 0.0694043	Sterimol/B1: 2.22166	Sterimol/B2: 3.32633	Sterimol/B3: 4.22768
Sterimol/B4: 10.0756	Sterimol/L: 17.8512

Surface and Volume Properties
Accessible surface: 646.472	Positive charged surface: 392.798	Negative charged surface: 253.674	Volume: 358.375
Hydrophobic surface: 569.292	Hydrophilic surface: 77.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.