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MMsINC code: MMs00567450

Type: Ionized
Formula: C₂₀H₂₄FN₄O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2nc3cc(OC)ccc3n2C)cc1

InChI:

InChI=1/C20H23FN4O/c1-23-19-8-7-17(26-2)13-18(19)22-20(23)14-24-9-11-25(12-10-24)16-5-3-15(21)4-6-16/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9361 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -3.59342	SlogP: 2.2517	Reactive groups: 0

Topological Properties
Globularity: 0.0564296	Sterimol/B1: 2.05155	Sterimol/B2: 3.78901	Sterimol/B3: 4.12516
Sterimol/B4: 8.57897	Sterimol/L: 19.4757

Surface and Volume Properties
Accessible surface: 636.95	Positive charged surface: 470.676	Negative charged surface: 166.274	Volume: 352.625
Hydrophobic surface: 588.944	Hydrophilic surface: 48.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00567449
CHEMBLOCK-ZINC04632373