MMsINC Database Search


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MMsINC code: MMs01060126

Type: Neutral
Formula: C₂₂H₂₅FN₂O

SMILES:

Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCCC)c(C)c1C

InChI:

InChI=1/C22H25FN2O/c1-4-5-12-24-22(26)18-8-11-21-20(13-18)15(2)16(3)25(21)14-17-6-9-19(23)10-7-17/h6-11,13H,4-5,12,14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3741 kcal/mol

Physical Properties
Molecular Weight: 352.453 g/mol	logS: -5.29586	SlogP: 5.24184	Reactive groups: 0

Topological Properties
Globularity: 0.0426998	Sterimol/B1: 3.62422	Sterimol/B2: 3.93481	Sterimol/B3: 4.55041
Sterimol/B4: 7.38102	Sterimol/L: 18.7792

Surface and Volume Properties
Accessible surface: 646.864	Positive charged surface: 392.576	Negative charged surface: 248.957	Volume: 360.625
Hydrophobic surface: 563.947	Hydrophilic surface: 82.917

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.