MMsINC Database Search


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MMsINC code: MMs02800656

Type: Neutral
Formula: C₂₁H₂₃FN₄O₂

SMILES:

Fc1cc2ncn(c2cc1)C1CCN(CC1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C21H23FN4O2/c1-2-28-20-6-4-3-5-17(20)24-21(27)25-11-9-16(10-12-25)26-14-23-18-13-15(22)7-8-19(18)26/h3-8,13-14,16H,2,9-12H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6449 kcal/mol

Physical Properties
Molecular Weight: 382.439 g/mol	logS: -4.6552	SlogP: 4.5386	Reactive groups: 0

Topological Properties
Globularity: 0.0519265	Sterimol/B1: 2.302	Sterimol/B2: 3.36235	Sterimol/B3: 4.35103
Sterimol/B4: 8.72069	Sterimol/L: 19.2465

Surface and Volume Properties
Accessible surface: 662.26	Positive charged surface: 435.04	Negative charged surface: 227.22	Volume: 361.625
Hydrophobic surface: 576.088	Hydrophilic surface: 86.172

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.