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MMsINC code: MMs00927974

Type: Ionized
Formula: C₂₃H₂₆FN₄O₂+

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H25FN4O2/c24-20-9-5-4-8-19(20)23-26-22(30-27-23)11-10-21(29)25-18-12-14-28(15-13-18)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6542 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -5.76201	SlogP: 2.43837	Reactive groups: 0

Topological Properties
Globularity: 0.0511152	Sterimol/B1: 2.54226	Sterimol/B2: 3.11305	Sterimol/B3: 6.31027
Sterimol/B4: 6.9168	Sterimol/L: 21.9036

Surface and Volume Properties
Accessible surface: 724.354	Positive charged surface: 468.771	Negative charged surface: 255.583	Volume: 399.625
Hydrophobic surface: 615.152	Hydrophilic surface: 109.202

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:

MMs00927973
CHEMDIV-ZINC04119254