MMsINC Database Search


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MMsINC code: MMs02640718

Type: Ionized
Formula: C₂₀H₂₄FN₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)C\C(=C\c1ccccc1)\C

InChI:

InChI=1/C20H23FN2/c1-17(15-18-7-3-2-4-8-18)16-22-11-13-23(14-12-22)20-10-6-5-9-19(20)21/h2-10,15H,11-14,16H2,1H3/p+1/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8292 kcal/mol

Physical Properties
Molecular Weight: 311.424 g/mol	logS: -3.92028	SlogP: 2.6341	Reactive groups: 0

Topological Properties
Globularity: 0.118457	Sterimol/B1: 1.969	Sterimol/B2: 3.70039	Sterimol/B3: 4.05099
Sterimol/B4: 9.13865	Sterimol/L: 14.8319

Surface and Volume Properties
Accessible surface: 564.48	Positive charged surface: 385.007	Negative charged surface: 179.474	Volume: 328.5
Hydrophobic surface: 537.157	Hydrophilic surface: 27.323

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

MMs02640717
PUBCHEM-ZINC00215829