MMsINC Database Search


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MMsINC code: MMs00237292

Type: Tautomer
Formula: C₂₂H₂₆FN₅

SMILES:

Fc1ccc(cc1)C(N1CCC(CC1)C)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C22H26FN5/c1-17-11-14-27(15-12-17)21(19-7-9-20(23)10-8-19)22-24-25-26-28(22)16-13-18-5-3-2-4-6-18/h2-10,17,21H,11-16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2638 kcal/mol

Physical Properties
Molecular Weight: 379.483 g/mol	logS: -4.09436	SlogP: 4.23807	Reactive groups: 0

Topological Properties
Globularity: 0.170582	Sterimol/B1: 2.64983	Sterimol/B2: 3.79462	Sterimol/B3: 6.62738
Sterimol/B4: 9.06608	Sterimol/L: 16.3843

Surface and Volume Properties
Accessible surface: 639.522	Positive charged surface: 367.579	Negative charged surface: 238.699	Volume: 374.875
Hydrophobic surface: 586.444	Hydrophilic surface: 53.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00237291
ASINEX-ZINC01330493