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MMsINC code: MMs00828806

Type: Ionized
Formula: C₁₈H₂₄FN₆O₂+

SMILES:

Fc1ccccc1Cn1c2c(nc1NCC[NH+](C)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H23FN6O2/c1-22(2)10-9-20-17-21-15-14(16(26)24(4)18(27)23(15)3)25(17)11-12-7-5-6-8-13(12)19/h5-8H,9-11H2,1-4H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0372245 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -3.02291	SlogP: 0.5351	Reactive groups: 0

Topological Properties
Globularity: 0.0822164	Sterimol/B1: 2.36393	Sterimol/B2: 2.38772	Sterimol/B3: 4.94182
Sterimol/B4: 11.1042	Sterimol/L: 15.3158

Surface and Volume Properties
Accessible surface: 636.432	Positive charged surface: 499.337	Negative charged surface: 137.095	Volume: 356.625
Hydrophobic surface: 481.034	Hydrophilic surface: 155.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00828805
CHEMBRIDGE-ZINC05027791