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MMsINC code: MMs00399472

Type: Tautomer
Formula: C₂₄H₂₁FN₆

SMILES:

Fc1cc(ccc1)-c1nn2c(N=C(C=C2NCCCn2ccnc2)c2ccccc2)c1

InChI:

InChI=1/C24H21FN6/c25-20-9-4-8-19(14-20)22-16-24-28-21(18-6-2-1-3-7-18)15-23(31(24)29-22)27-10-5-12-30-13-11-26-17-30/h1-4,6-9,11,13-17,27H,5,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.648 kcal/mol

Physical Properties
Molecular Weight: 412.472 g/mol	logS: -5.97734	SlogP: 4.7648	Reactive groups: 0

Topological Properties
Globularity: 0.0211895	Sterimol/B1: 2.541	Sterimol/B2: 3.47118	Sterimol/B3: 3.747
Sterimol/B4: 13.8767	Sterimol/L: 18.3368

Surface and Volume Properties
Accessible surface: 726.765	Positive charged surface: 431.902	Negative charged surface: 294.863	Volume: 392.875
Hydrophobic surface: 641.847	Hydrophilic surface: 84.918

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: 0

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Parent related molecule:

MMs00399471
ASINEX-ZINC04902561