MMsINC Database Search


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MMsINC code: MMs00403353

Type: Neutral
Formula: C₂₂H₂₆FN₃O₂

SMILES:

Fc1ccccc1CNC(=O)CN1CCC(NC(=O)Cc2ccccc2)CC1

InChI:

InChI=1/C22H26FN3O2/c23-20-9-5-4-8-18(20)15-24-22(28)16-26-12-10-19(11-13-26)25-21(27)14-17-6-2-1-3-7-17/h1-9,19H,10-16H2,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5779 kcal/mol

Physical Properties
Molecular Weight: 383.467 g/mol	logS: -4.2782	SlogP: 2.53157	Reactive groups: 0

Topological Properties
Globularity: 0.029157	Sterimol/B1: 2.81249	Sterimol/B2: 2.88122	Sterimol/B3: 4.16313
Sterimol/B4: 7.00154	Sterimol/L: 22.21

Surface and Volume Properties
Accessible surface: 703.93	Positive charged surface: 464.155	Negative charged surface: 239.775	Volume: 376.625
Hydrophobic surface: 621.974	Hydrophilic surface: 81.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00403354
ASINEX-ZINC04910131