MMsINC Database Search


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MMsINC code: MMs01163409

Type: Neutral
Formula: C₂₃H₂₅F₂N₃O

SMILES:

Fc1cc(ccc1)Cn1cccc1CN(CC(C)C)C(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C23H25F2N3O/c1-17(2)14-28(23(29)26-21-9-4-8-20(25)13-21)16-22-10-5-11-27(22)15-18-6-3-7-19(24)12-18/h3-13,17H,14-16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9366 kcal/mol

Physical Properties
Molecular Weight: 397.469 g/mol	logS: -4.66886	SlogP: 6.0375	Reactive groups: 0

Topological Properties
Globularity: 0.140699	Sterimol/B1: 3.37544	Sterimol/B2: 3.77576	Sterimol/B3: 6.42985
Sterimol/B4: 7.30543	Sterimol/L: 17.4084

Surface and Volume Properties
Accessible surface: 667.679	Positive charged surface: 366.538	Negative charged surface: 301.141	Volume: 386.375
Hydrophobic surface: 582.959	Hydrophilic surface: 84.72

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.