MMsINC Database Search


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MMsINC code: MMs01126842

Type: Neutral
Formula: C₂₀H₂₇FN₄O₂

SMILES:

Fc1ccccc1C(=O)N(C(C)C)CC(=O)Nc1n(nc(c1)C(C)(C)C)C

InChI:

InChI=1/C20H27FN4O2/c1-13(2)25(19(27)14-9-7-8-10-15(14)21)12-18(26)22-17-11-16(20(3,4)5)23-24(17)6/h7-11,13H,12H2,1-6H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=280.905 kcal/mol

Physical Properties
Molecular Weight: 374.46 g/mol	logS: -3.93086	SlogP: 3.7052	Reactive groups: 0

Topological Properties
Globularity: 0.12389	Sterimol/B1: 2.77806	Sterimol/B2: 4.10571	Sterimol/B3: 5.95615
Sterimol/B4: 6.8682	Sterimol/L: 14.3813

Surface and Volume Properties
Accessible surface: 644.975	Positive charged surface: 425.371	Negative charged surface: 219.604	Volume: 360.75
Hydrophobic surface: 497.948	Hydrophilic surface: 147.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.