MMsINC Database Search


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MMsINC code: MMs00289970

Type: Neutral
Formula: C₂₀H₂₂F₂N₂

SMILES:

Fc1cc(ccc1F)CN1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H22F2N2/c21-19-9-8-18(15-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.731 kcal/mol

Physical Properties
Molecular Weight: 328.406 g/mol	logS: -4.16674	SlogP: 4.0622	Reactive groups: 0

Topological Properties
Globularity: 0.083176	Sterimol/B1: 3.40486	Sterimol/B2: 3.67064	Sterimol/B3: 4.40272
Sterimol/B4: 7.18509	Sterimol/L: 16.7728

Surface and Volume Properties
Accessible surface: 605.224	Positive charged surface: 379.248	Negative charged surface: 225.976	Volume: 324.5
Hydrophobic surface: 581.986	Hydrophilic surface: 23.238

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

MMs00289971
ASINEX-ZINC03684015