MMsINC Database Search


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MMsINC code: MMs02798043

Type: Neutral
Formula: C₂₃H₂₂FN₅

SMILES:

Fc1ccc(cc1)-c1nn2c(N=C3C(CCCC3)=C2NCCc2ncccc2)c1

InChI:

InChI=1/C23H22FN5/c24-17-10-8-16(9-11-17)21-15-22-27-20-7-2-1-6-19(20)23(29(22)28-21)26-14-12-18-5-3-4-13-25-18/h3-5,8-11,13,15,26H,1-2,6-7,12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.91 kcal/mol

Physical Properties
Molecular Weight: 387.462 g/mol	logS: -5.07851	SlogP: 4.74517	Reactive groups: 0

Topological Properties
Globularity: 0.033016	Sterimol/B1: 2.097	Sterimol/B2: 2.25843	Sterimol/B3: 4.15576
Sterimol/B4: 11.6388	Sterimol/L: 15.9094

Surface and Volume Properties
Accessible surface: 653.557	Positive charged surface: 404.85	Negative charged surface: 248.707	Volume: 372.625
Hydrophobic surface: 610.71	Hydrophilic surface: 42.847

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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Ions/Tautomers related molecules: no related molecules available.