MMsINC Database Search


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MMsINC code: MMs00344782

Type: Tautomer
Formula: C₁₃H₁₉FN₂

SMILES:

Fc1ccc(cc1)C(N1CCCCC1)CN

InChI:

InChI=1/C13H19FN2/c14-12-6-4-11(5-7-12)13(10-15)16-8-2-1-3-9-16/h4-7,13H,1-3,8-10,15H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0008 kcal/mol

Physical Properties
Molecular Weight: 222.307 g/mol	logS: -1.99682	SlogP: 2.4069	Reactive groups: 0

Topological Properties
Globularity: 0.143955	Sterimol/B1: 3.0543	Sterimol/B2: 3.66807	Sterimol/B3: 3.71134
Sterimol/B4: 5.26315	Sterimol/L: 12.3314

Surface and Volume Properties
Accessible surface: 429.797	Positive charged surface: 303.324	Negative charged surface: 126.472	Volume: 227.875
Hydrophobic surface: 379.301	Hydrophilic surface: 50.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00344781
ASINEX-ZINC04503350