MMsINC Database Search


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MMsINC code: MMs02800652

Type: Neutral
Formula: C₂₀H₂₁FN₄O₂

SMILES:

Fc1cc2ncn(c2cc1)C1CCN(CC1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C20H21FN4O2/c1-27-19-5-3-2-4-16(19)23-20(26)24-10-8-15(9-11-24)25-13-22-17-12-14(21)6-7-18(17)25/h2-7,12-13,15H,8-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9467 kcal/mol

Physical Properties
Molecular Weight: 368.412 g/mol	logS: -4.32799	SlogP: 4.1485	Reactive groups: 0

Topological Properties
Globularity: 0.0521338	Sterimol/B1: 2.38184	Sterimol/B2: 3.37368	Sterimol/B3: 4.26684
Sterimol/B4: 7.4988	Sterimol/L: 19.3963

Surface and Volume Properties
Accessible surface: 626.317	Positive charged surface: 418.475	Negative charged surface: 207.842	Volume: 344.875
Hydrophobic surface: 560.831	Hydrophilic surface: 65.486

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.