MMsINC Database Search


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MMsINC code: MMs02639526

Type: Ionized
Formula: C₂₀H₂₅FN₂+2

SMILES:

Fc1ccccc1C[NH+]1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H23FN2/c21-20-11-5-4-10-19(20)17-23-15-13-22(14-16-23)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2/p+2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3824 kcal/mol

Physical Properties
Molecular Weight: 312.432 g/mol	logS: -3.82298	SlogP: 1.0889	Reactive groups: 0

Topological Properties
Globularity: 0.0591797	Sterimol/B1: 3.002	Sterimol/B2: 3.47728	Sterimol/B3: 4.25666
Sterimol/B4: 6.84834	Sterimol/L: 18.339

Surface and Volume Properties
Accessible surface: 607.55	Positive charged surface: 412.026	Negative charged surface: 195.524	Volume: 334
Hydrophobic surface: 557.574	Hydrophilic surface: 49.976

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

MMs02639525
PUBCHEM-ZINC00207465