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MMsINC code: MMs00319424

Type: Neutral
Formula: C₂₁H₂₇FN₅+

SMILES:

Fc1ccc(cc1)Cn1nnnc1C([NH+](Cc1ccccc1)CC)C(C)C

InChI:

InChI=1/C21H26FN5/c1-4-26(14-17-8-6-5-7-9-17)20(16(2)3)21-23-24-25-27(21)15-18-10-12-19(22)13-11-18/h5-13,16,20H,4,14-15H2,1-3H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3388 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -3.79709	SlogP: 3.2909	Reactive groups: 0

Topological Properties
Globularity: 0.222925	Sterimol/B1: 2.62583	Sterimol/B2: 4.02148	Sterimol/B3: 6.98912
Sterimol/B4: 7.6953	Sterimol/L: 14.2298

Surface and Volume Properties
Accessible surface: 601.001	Positive charged surface: 332.652	Negative charged surface: 235.333	Volume: 378.625
Hydrophobic surface: 510.431	Hydrophilic surface: 90.57

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

MMs00319425
ASINEX-ZINC04230404