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MMsINC code: MMs00254395

Type: Neutral
Formula: C₂₁H₂₃FN₄O

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CN1CCCCC1

InChI:

InChI=1/C21H23FN4O/c1-25-19-10-9-17(23-21(27)15-5-7-16(22)8-6-15)13-18(19)24-20(25)14-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9947 kcal/mol

Physical Properties
Molecular Weight: 366.44 g/mol	logS: -4.42098	SlogP: 4.5762	Reactive groups: 0

Topological Properties
Globularity: 0.0272266	Sterimol/B1: 2.31186	Sterimol/B2: 2.8572	Sterimol/B3: 4.20682
Sterimol/B4: 7.57616	Sterimol/L: 20.3674

Surface and Volume Properties
Accessible surface: 636.817	Positive charged surface: 427.946	Negative charged surface: 208.871	Volume: 356
Hydrophobic surface: 576.685	Hydrophilic surface: 60.132

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

MMs00254396
ASINEX-ZINC01428975