MMsINC Database Search


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MMsINC code: MMs01189067

Type: Neutral
Formula: C₂₂H₂₅FN₂O

SMILES:

Fc1cc(ccc1)C(CC(=O)NCC(C)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H25FN2O/c1-15(2)13-24-22(26)12-19(16-7-6-8-17(23)11-16)20-14-25(3)21-10-5-4-9-18(20)21/h4-11,14-15,19H,12-13H2,1-3H3,(H,24,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1437 kcal/mol

Physical Properties
Molecular Weight: 352.453 g/mol	logS: -4.3265	SlogP: 4.9708	Reactive groups: 0

Topological Properties
Globularity: 0.152408	Sterimol/B1: 3.91711	Sterimol/B2: 4.73717	Sterimol/B3: 4.78475
Sterimol/B4: 7.5078	Sterimol/L: 16.6874

Surface and Volume Properties
Accessible surface: 648.086	Positive charged surface: 417.224	Negative charged surface: 226.298	Volume: 358.875
Hydrophobic surface: 570.485	Hydrophilic surface: 77.601

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