MMsINC Database Search


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MMsINC code: MMs02737812

Type: Ionized
Formula: C₁₈H₂₄FN₂+

SMILES:

Fc1ccc(cc1)C[NH+](Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C18H23FN2/c1-20(2)12-13-21(14-16-6-4-3-5-7-16)15-17-8-10-18(19)11-9-17/h3-11H,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3148 kcal/mol

Physical Properties
Molecular Weight: 287.402 g/mol	logS: -3.19271	SlogP: 2.5052	Reactive groups: 0

Topological Properties
Globularity: 0.220852	Sterimol/B1: 2.60044	Sterimol/B2: 3.05993	Sterimol/B3: 4.88225
Sterimol/B4: 8.70414	Sterimol/L: 14.0715

Surface and Volume Properties
Accessible surface: 569.063	Positive charged surface: 394.105	Negative charged surface: 174.958	Volume: 309.5
Hydrophobic surface: 553.381	Hydrophilic surface: 15.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02737811
PUBCHEM-ZINC00757634