MMsINC Database Search


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MMsINC code: MMs00377718

Type: Neutral
Formula: C₂₁H₂₄F₂N₅+

SMILES:

Fc1ccc(cc1)C([NH+]1CCC(CC1)C)c1nnnn1Cc1ccc(F)cc1

InChI:

InChI=1/C21H23F2N5/c1-15-10-12-27(13-11-15)20(17-4-8-19(23)9-5-17)21-24-25-26-28(21)14-16-2-6-18(22)7-3-16/h2-9,15,20H,10-14H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.155 kcal/mol

Physical Properties
Molecular Weight: 384.454 g/mol	logS: -4.30348	SlogP: 2.7657	Reactive groups: 0

Topological Properties
Globularity: 0.168617	Sterimol/B1: 3.88611	Sterimol/B2: 5.03809	Sterimol/B3: 5.3861
Sterimol/B4: 5.65094	Sterimol/L: 15.375

Surface and Volume Properties
Accessible surface: 587.872	Positive charged surface: 364.133	Negative charged surface: 190.933	Volume: 369.25
Hydrophobic surface: 522.268	Hydrophilic surface: 65.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs00377719
ASINEX-ZINC04847669