MMsINC Database Search


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MMsINC code: MMs02639525

Type: Neutral
Formula: C₂₀H₂₃FN₂

SMILES:

Fc1ccccc1CN1CCN(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/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2313 kcal/mol

Physical Properties
Molecular Weight: 310.416 g/mol	logS: -3.87176	SlogP: 3.9231	Reactive groups: 0

Topological Properties
Globularity: 0.0493982	Sterimol/B1: 3.02984	Sterimol/B2: 3.39319	Sterimol/B3: 3.80406
Sterimol/B4: 6.95334	Sterimol/L: 17.7116

Surface and Volume Properties
Accessible surface: 601.001	Positive charged surface: 389.43	Negative charged surface: 211.571	Volume: 324.125
Hydrophobic surface: 577.904	Hydrophilic surface: 23.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02639526
PUBCHEM-ZINC00207465