MMsINC Database Search


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MMsINC code: MMs03062305

Type: Neutral
Formula: C₁₂H₁₅F₂N

SMILES:

Fc1cc(F)ccc1C1NCCC1CC

InChI:

InChI=1/C12H15F2N/c1-2-8-5-6-15-12(8)10-4-3-9(13)7-11(10)14/h3-4,7-8,12,15H,2,5-6H2,1H3/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0781 kcal/mol

Physical Properties
Molecular Weight: 211.255 g/mol	logS: -2.98471	SlogP: 3.1209	Reactive groups: 0

Topological Properties
Globularity: 0.137705	Sterimol/B1: 2.39182	Sterimol/B2: 2.42728	Sterimol/B3: 4.05964
Sterimol/B4: 6.58272	Sterimol/L: 11.5624

Surface and Volume Properties
Accessible surface: 404.538	Positive charged surface: 253.801	Negative charged surface: 150.737	Volume: 205
Hydrophobic surface: 362.492	Hydrophilic surface: 42.046

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

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

MMs03062306
PUBCHEM-ZINC03733498