MMsINC Database Search


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MMsINC code: MMs01022675

Type: Neutral
Formula: C₂₂H₂₅FN₂O

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCCC(=O)NCCC

InChI:

InChI=1/C22H25FN2O/c1-2-14-24-22(26)9-5-6-18-16-25(21-8-4-3-7-20(18)21)15-17-10-12-19(23)13-11-17/h3-4,7-8,10-13,16H,2,5-6,9,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5233 kcal/mol

Physical Properties
Molecular Weight: 352.453 g/mol	logS: -4.45194	SlogP: 4.94397	Reactive groups: 0

Topological Properties
Globularity: 0.0389856	Sterimol/B1: 3.22105	Sterimol/B2: 4.13242	Sterimol/B3: 4.86231
Sterimol/B4: 6.39485	Sterimol/L: 20.9955

Surface and Volume Properties
Accessible surface: 668.019	Positive charged surface: 423.38	Negative charged surface: 238.851	Volume: 362
Hydrophobic surface: 578.938	Hydrophilic surface: 89.081

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