MMsINC Database Search


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MMsINC code: MMs01171895

Type: Neutral
Formula: C₂₀H₂₅FN₄O₂

SMILES:

Fc1ccc(NC(=O)CCN(C(=O)c2ncc(nc2)C)CCC(C)C)cc1

InChI:

InChI=1/C20H25FN4O2/c1-14(2)8-10-25(20(27)18-13-22-15(3)12-23-18)11-9-19(26)24-17-6-4-16(21)5-7-17/h4-7,12-14H,8-11H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.901 kcal/mol

Physical Properties
Molecular Weight: 372.444 g/mol	logS: -3.1078	SlogP: 3.44122	Reactive groups: 0

Topological Properties
Globularity: 0.0742753	Sterimol/B1: 2.38565	Sterimol/B2: 2.73423	Sterimol/B3: 4.23984
Sterimol/B4: 10.4498	Sterimol/L: 17.1353

Surface and Volume Properties
Accessible surface: 663.207	Positive charged surface: 437.065	Negative charged surface: 226.142	Volume: 363
Hydrophobic surface: 540.27	Hydrophilic surface: 122.937

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.