MMsINC Database Search


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MMsINC code: MMs00381439

Type: Ionized
Formula: C₁₈H₂₆FN₆O+

SMILES:

Fc1ccccc1C([NH+]1CCC(CC1)C(=O)N)c1nnnn1C(C)(C)C

InChI:

InChI=1/C18H25FN6O/c1-18(2,3)25-17(21-22-23-25)15(13-6-4-5-7-14(13)19)24-10-8-12(9-11-24)16(20)26/h4-7,12,15H,8-11H2,1-3H3,(H2,20,26)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3841 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -2.54028	SlogP: 0.8438	Reactive groups: 0

Topological Properties
Globularity: 0.169498	Sterimol/B1: 3.19422	Sterimol/B2: 4.88331	Sterimol/B3: 5.43287
Sterimol/B4: 6.76172	Sterimol/L: 15.595

Surface and Volume Properties
Accessible surface: 589.235	Positive charged surface: 368.642	Negative charged surface: 187.198	Volume: 351.5
Hydrophobic surface: 410.413	Hydrophilic surface: 178.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00381438
ASINEX-ZINC04850248