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MMsINC code: MMs00389180

Type: Neutral
Formula: C₂₂H₂₇FN₆

SMILES:

Fc1ccc(cc1)C(N1CCN(CC1)Cc1ccccc1)c1nnnn1C(C)C

InChI:

InChI=1/C22H27FN6/c1-17(2)29-22(24-25-26-29)21(19-8-10-20(23)11-9-19)28-14-12-27(13-15-28)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.207 kcal/mol

Physical Properties
Molecular Weight: 394.498 g/mol	logS: -3.46467	SlogP: 3.7577	Reactive groups: 0

Topological Properties
Globularity: 0.124013	Sterimol/B1: 2.71849	Sterimol/B2: 3.9565	Sterimol/B3: 5.60683
Sterimol/B4: 8.35515	Sterimol/L: 16.4746

Surface and Volume Properties
Accessible surface: 661.293	Positive charged surface: 399.576	Negative charged surface: 229.466	Volume: 388.875
Hydrophobic surface: 586.717	Hydrophilic surface: 74.576

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00389182
ASINEX-ZINC04862348