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MMsINC code: MMs01172007

Type: Neutral
Formula: C₂₀H₂₂FN₃O

SMILES:

Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCCC)CC)cc1

InChI:

InChI=1/C20H22FN3O/c1-3-13-22-17(4-2)19-23-18-8-6-5-7-16(18)20(25)24(19)15-11-9-14(21)10-12-15/h5-12,17,22H,3-4,13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5028 kcal/mol

Physical Properties
Molecular Weight: 339.414 g/mol	logS: -5.0292	SlogP: 4.2943	Reactive groups: 0

Topological Properties
Globularity: 0.338378	Sterimol/B1: 2.57124	Sterimol/B2: 2.65249	Sterimol/B3: 7.08933
Sterimol/B4: 10.2621	Sterimol/L: 13.4624

Surface and Volume Properties
Accessible surface: 594.741	Positive charged surface: 360.738	Negative charged surface: 234.003	Volume: 332.875
Hydrophobic surface: 510.177	Hydrophilic surface: 84.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01172008
COMGENEX-ZINC04976719