MMsINC Database Search


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MMsINC code: MMs00967841

Type: Ionized
Formula: C₁₈H₂₄FN₄O₂+

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NCCC[NH+]1CCCC1

InChI:

InChI=1/C18H23FN4O2/c19-15-7-2-1-6-14(15)18-21-17(25-22-18)9-8-16(24)20-10-5-13-23-11-3-4-12-23/h1-2,6-7H,3-5,8-13H2,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.112 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -4.19588	SlogP: 0.99327	Reactive groups: 0

Topological Properties
Globularity: 0.0378028	Sterimol/B1: 2.52791	Sterimol/B2: 2.91435	Sterimol/B3: 3.99224
Sterimol/B4: 6.8935	Sterimol/L: 20.7217

Surface and Volume Properties
Accessible surface: 656.406	Positive charged surface: 464.911	Negative charged surface: 191.495	Volume: 338.25
Hydrophobic surface: 534.859	Hydrophilic surface: 121.547

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

search links for this molecule:

Parent related molecule:

MMs00967840
CHEMDIV-ZINC04921412