MMsINC Database Search


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MMsINC code: MMs00391296

Type: Neutral
Formula: C₁₉H₂₉FN₆

SMILES:

Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)CC)CC(C)C

InChI:

InChI=1/C19H29FN6/c1-4-24-9-11-25(12-10-24)18(13-15(2)3)19-21-22-23-26(19)14-16-5-7-17(20)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2858 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -2.92898	SlogP: 2.9471	Reactive groups: 0

Topological Properties
Globularity: 0.258695	Sterimol/B1: 2.08529	Sterimol/B2: 4.16846	Sterimol/B3: 5.47918
Sterimol/B4: 10.5486	Sterimol/L: 12.8162

Surface and Volume Properties
Accessible surface: 605.306	Positive charged surface: 389.735	Negative charged surface: 182.139	Volume: 359
Hydrophobic surface: 504.505	Hydrophilic surface: 100.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs00391298
ASINEX-ZINC04873632