MMsINC Database Search


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MMsINC code: MMs00381542

Type: Neutral
Formula: C₂₀H₃₂FN₆+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)C(CCC)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C20H31FN6/c1-5-9-18(19-22-23-24-27(19)20(3,4)6-2)26-14-12-25(13-15-26)17-11-8-7-10-16(17)21/h7-8,10-11,18H,5-6,9,12-15H2,1-4H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.256 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -3.30152	SlogP: 2.6106	Reactive groups: 0

Topological Properties
Globularity: 0.080571	Sterimol/B1: 2.22696	Sterimol/B2: 3.56912	Sterimol/B3: 4.98974
Sterimol/B4: 9.93438	Sterimol/L: 17.3608

Surface and Volume Properties
Accessible surface: 642.027	Positive charged surface: 419.967	Negative charged surface: 188.19	Volume: 387.125
Hydrophobic surface: 533.989	Hydrophilic surface: 108.038

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

MMs00381543
ASINEX-ZINC04850296