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MMsINC code: MMs00993286

Type: Ionized
Formula: C₁₈H₂₂FN₄O+

SMILES:

Fc1cc2c3N=CN(CC[NH+]4CCCCC4C)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C18H21FN4O/c1-12-4-2-3-7-22(12)8-9-23-11-20-16-14-10-13(19)5-6-15(14)21-17(16)18(23)24/h5-6,10-12,21H,2-4,7-9H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4637 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -3.6744	SlogP: 1.8799	Reactive groups: 0

Topological Properties
Globularity: 0.0571083	Sterimol/B1: 2.04826	Sterimol/B2: 2.15194	Sterimol/B3: 4.76259
Sterimol/B4: 6.01816	Sterimol/L: 18.1483

Surface and Volume Properties
Accessible surface: 577.884	Positive charged surface: 390.221	Negative charged surface: 182.173	Volume: 317.125
Hydrophobic surface: 447.046	Hydrophilic surface: 130.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00993285
CHEMDIV-ZINC05152226