MMsINC Database Search


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MMsINC code: MMs02639523

Type: Neutral
Formula: C₁₂H₁₇FN₂

SMILES:

Fc1ccccc1CN1CCN(CC1)C

InChI:

InChI=1/C12H17FN2/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0301 kcal/mol

Physical Properties
Molecular Weight: 208.28 g/mol	logS: -1.59804	SlogP: 1.8395	Reactive groups: 0

Topological Properties
Globularity: 0.140887	Sterimol/B1: 2.84197	Sterimol/B2: 3.35109	Sterimol/B3: 4.05501
Sterimol/B4: 4.94313	Sterimol/L: 13.2277

Surface and Volume Properties
Accessible surface: 426.577	Positive charged surface: 327.95	Negative charged surface: 98.6271	Volume: 214.375
Hydrophobic surface: 417.032	Hydrophilic surface: 9.545

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

MMs02639524
PUBCHEM-ZINC00207460