MMsINC Database Search


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MMsINC code: MMs01184652

Type: Neutral
Formula: C₂₂H₂₉F₂N₃O

SMILES:

Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)CC(C)C)C1CCCCC1

InChI:

InChI=1/C22H29F2N3O/c1-16(2)12-22(28)27(18-6-4-3-5-7-18)15-21-25-10-11-26(21)14-17-8-9-19(23)20(24)13-17/h8-11,13,16,18H,3-7,12,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6217 kcal/mol

Physical Properties
Molecular Weight: 389.49 g/mol	logS: -4.82364	SlogP: 5.4498	Reactive groups: 0

Topological Properties
Globularity: 0.212904	Sterimol/B1: 3.72344	Sterimol/B2: 3.72502	Sterimol/B3: 5.80137
Sterimol/B4: 8.62385	Sterimol/L: 15.2715

Surface and Volume Properties
Accessible surface: 643.856	Positive charged surface: 426.383	Negative charged surface: 217.473	Volume: 385.5
Hydrophobic surface: 566.4	Hydrophilic surface: 77.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.