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MMsINC code: MMs00391337

Type: Neutral
Formula: C₂₂H₂₇FN₆

SMILES:

Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)CC)c1ccc(cc1)C

InChI:

InChI=1/C22H27FN6/c1-3-27-12-14-28(15-13-27)21(19-8-4-17(2)5-9-19)22-24-25-26-29(22)16-18-6-10-20(23)11-7-18/h4-11,21H,3,12-16H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.139 kcal/mol

Physical Properties
Molecular Weight: 394.498 g/mol	logS: -3.61138	SlogP: 3.25772	Reactive groups: 0

Topological Properties
Globularity: 0.156362	Sterimol/B1: 2.53128	Sterimol/B2: 2.81897	Sterimol/B3: 5.88621
Sterimol/B4: 11.4741	Sterimol/L: 15.9161

Surface and Volume Properties
Accessible surface: 648.254	Positive charged surface: 394.547	Negative charged surface: 220.925	Volume: 389.25
Hydrophobic surface: 583.372	Hydrophilic surface: 64.882

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

MMs00391339
ASINEX-ZINC04873708