MMsINC Database Search


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MMsINC code: MMs02862796

Type: Neutral
Formula: C₁₆H₂₀FN₃

SMILES:

Fc1ccc(cc1)CN(CCN(C)C)c1ncccc1

InChI:

InChI=1/C16H20FN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7334 kcal/mol

Physical Properties
Molecular Weight: 273.355 g/mol	logS: -2.32618	SlogP: 3.0553	Reactive groups: 0

Topological Properties
Globularity: 0.0931089	Sterimol/B1: 2.69506	Sterimol/B2: 3.52775	Sterimol/B3: 3.99524
Sterimol/B4: 8.76628	Sterimol/L: 13.7458

Surface and Volume Properties
Accessible surface: 521.74	Positive charged surface: 369.371	Negative charged surface: 152.369	Volume: 282.625
Hydrophobic surface: 501.222	Hydrophilic surface: 20.518

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

MMs02862797
PUBCHEM-ZINC02040684