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MMsINC code: MMs00309703

Type: Neutral
Formula: C₁₈H₂₃FN₆O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCCN(C)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H23FN6O2/c1-22(2)10-9-20-17-21-15-14(16(26)24(4)18(27)23(15)3)25(17)11-12-5-7-13(19)8-6-12/h5-8H,9-11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.459 kcal/mol

Physical Properties
Molecular Weight: 374.42 g/mol	logS: -3.0473	SlogP: 1.9522	Reactive groups: 0

Topological Properties
Globularity: 0.0725728	Sterimol/B1: 2.34892	Sterimol/B2: 2.55623	Sterimol/B3: 5.01287
Sterimol/B4: 11.032	Sterimol/L: 16.1809

Surface and Volume Properties
Accessible surface: 634.516	Positive charged surface: 489.6	Negative charged surface: 144.917	Volume: 351.375
Hydrophobic surface: 532.006	Hydrophilic surface: 102.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00309704
ASINEX-ZINC04135562