MMsINC Database Search


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MMsINC code: MMs00551335

Type: Ionized
Formula: C₁₇H₂₄FN₂O₂+

SMILES:

Fc1ccccc1NC(OCC1C2[NH+](CCC1)CCCC2)=O

InChI:

InChI=1/C17H23FN2O2/c18-14-7-1-2-8-15(14)19-17(21)22-12-13-6-5-11-20-10-4-3-9-16(13)20/h1-2,7-8,13,16H,3-6,9-12H2,(H,19,21)/p+1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0628 kcal/mol

Physical Properties
Molecular Weight: 307.389 g/mol	logS: -3.21513	SlogP: 2.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0347704	Sterimol/B1: 2.55415	Sterimol/B2: 3.35886	Sterimol/B3: 3.68865
Sterimol/B4: 6.39463	Sterimol/L: 17.821

Surface and Volume Properties
Accessible surface: 559.102	Positive charged surface: 405.331	Negative charged surface: 153.771	Volume: 303.125
Hydrophobic surface: 489.539	Hydrophilic surface: 69.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00551334
CHEMBLOCK-ZINC04451292