MMsINC Database Search


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MMsINC code: MMs02643724

Type: Neutral
Formula: C₁₃H₁₉FN₂

SMILES:

Fc1cc(ccc1)CN1CCN(CC1)CC

InChI:

InChI=1/C13H19FN2/c1-2-15-6-8-16(9-7-15)11-12-4-3-5-13(14)10-12/h3-5,10H,2,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7809 kcal/mol

Physical Properties
Molecular Weight: 222.307 g/mol	logS: -1.92525	SlogP: 2.2296	Reactive groups: 0

Topological Properties
Globularity: 0.10387	Sterimol/B1: 2.47804	Sterimol/B2: 3.49277	Sterimol/B3: 3.71079
Sterimol/B4: 5.89588	Sterimol/L: 13.6565

Surface and Volume Properties
Accessible surface: 457.063	Positive charged surface: 331.045	Negative charged surface: 126.017	Volume: 233.5
Hydrophobic surface: 426.232	Hydrophilic surface: 30.831

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

MMs02643725
PUBCHEM-ZINC00237790