MMsINC Database Search


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MMsINC code: MMs01190648

Type: Neutral
Formula: C₂₄H₂₅F₂N₃O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1n(Cc2cc(F)ccc2)c(cc1C)C

InChI:

InChI=1/C24H25F2N3O/c1-17-14-18(2)29(16-19-6-5-7-20(25)15-19)23(17)24(30)28-12-10-27(11-13-28)22-9-4-3-8-21(22)26/h3-9,14-15H,10-13,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.394 kcal/mol

Physical Properties
Molecular Weight: 409.48 g/mol	logS: -4.61748	SlogP: 4.66024	Reactive groups: 0

Topological Properties
Globularity: 0.104704	Sterimol/B1: 2.18933	Sterimol/B2: 2.83074	Sterimol/B3: 6.05979
Sterimol/B4: 7.22614	Sterimol/L: 18.8539

Surface and Volume Properties
Accessible surface: 661.073	Positive charged surface: 384.713	Negative charged surface: 276.36	Volume: 395.25
Hydrophobic surface: 624.565	Hydrophilic surface: 36.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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.