MMsINC Database Search


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MMsINC code: MMs00764399

Type: Neutral
Formula: C₁₈H₂₇FN₂

SMILES:

Fc1ccccc1CN1CCN(CC1)C1CC(CCC1)C

InChI:

InChI=1/C18H27FN2/c1-15-5-4-7-17(13-15)21-11-9-20(10-12-21)14-16-6-2-3-8-18(16)19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1406 kcal/mol

Physical Properties
Molecular Weight: 290.426 g/mol	logS: -3.5844	SlogP: 3.7884	Reactive groups: 0

Topological Properties
Globularity: 0.0860575	Sterimol/B1: 2.32659	Sterimol/B2: 3.00293	Sterimol/B3: 4.652
Sterimol/B4: 6.33877	Sterimol/L: 15.8655

Surface and Volume Properties
Accessible surface: 543.781	Positive charged surface: 403.797	Negative charged surface: 139.984	Volume: 303.75
Hydrophobic surface: 520.073	Hydrophilic surface: 23.708

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

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

MMs00764401
CHEMBRIDGE-ZINC04170464