MMsINC Database Search


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MMsINC code: MMs01945104

Type: Neutral
Formula: C₂₂H₂₀FN₃O₂

SMILES:

Fc1ccccc1C1=NC=2N(c3c(cccc3)C(=O)C=2C(=O)N1CCCC)C

InChI:

InChI=1/C22H20FN3O2/c1-3-4-13-26-20(14-9-5-7-11-16(14)23)24-21-18(22(26)28)19(27)15-10-6-8-12-17(15)25(21)2/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3846 kcal/mol

Physical Properties
Molecular Weight: 377.419 g/mol	logS: -6.20754	SlogP: 3.7589	Reactive groups: 1

Topological Properties
Globularity: 0.0727453	Sterimol/B1: 2.23038	Sterimol/B2: 2.3041	Sterimol/B3: 5.44978
Sterimol/B4: 8.20827	Sterimol/L: 16.2317

Surface and Volume Properties
Accessible surface: 612.237	Positive charged surface: 387.925	Negative charged surface: 224.312	Volume: 354.375
Hydrophobic surface: 511.479	Hydrophilic surface: 100.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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.