MMsINC Database Search


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MMsINC code: MMs00096758

Type: Neutral
Formula: C₁₈H₂₅FN₂

SMILES:

Fc1ccccc1CN1CCN(CC1)CC1CCC=CC1

InChI:

InChI=1/C18H25FN2/c19-18-9-5-4-8-17(18)15-21-12-10-20(11-13-21)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,16H,3,6-7,10-15H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8322 kcal/mol

Physical Properties
Molecular Weight: 288.41 g/mol	logS: -2.60809	SlogP: 3.566	Reactive groups: 0

Topological Properties
Globularity: 0.0817821	Sterimol/B1: 2.47391	Sterimol/B2: 2.93618	Sterimol/B3: 4.12243
Sterimol/B4: 5.26104	Sterimol/L: 17.0539

Surface and Volume Properties
Accessible surface: 547.765	Positive charged surface: 402.308	Negative charged surface: 145.457	Volume: 303.75
Hydrophobic surface: 509.732	Hydrophilic surface: 38.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00096760
ASINEX-ZINC00239358