MMsINC Database Search


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MMsINC code: MMs01166825

Type: Neutral
Formula: C₂₂H₂₉FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CCN(C(=O)c1ncc(nc1)C)CCCCCC

InChI:

InChI=1/C22H29FN4O2/c1-3-4-5-6-12-27(22(29)20-16-24-17(2)14-25-20)13-11-21(28)26-15-18-7-9-19(23)10-8-18/h7-10,14,16H,3-6,11-13,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4813 kcal/mol

Physical Properties
Molecular Weight: 400.498 g/mol	logS: -3.56706	SlogP: 3.91952	Reactive groups: 0

Topological Properties
Globularity: 0.0432879	Sterimol/B1: 2.80522	Sterimol/B2: 4.31347	Sterimol/B3: 4.57428
Sterimol/B4: 9.28396	Sterimol/L: 20.6321

Surface and Volume Properties
Accessible surface: 739.727	Positive charged surface: 514.033	Negative charged surface: 225.694	Volume: 401.25
Hydrophobic surface: 623.852	Hydrophilic surface: 115.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.