MMsINC Database Search


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MMsINC code: MMs02651786

Type: Ionized
Formula: C₁₂H₂₀FN₂+

SMILES:

Fc1ccc(cc1)C[NH+](CCN(C)C)C

InChI:

InChI=1/C12H19FN2/c1-14(2)8-9-15(3)10-11-4-6-12(13)7-5-11/h4-7H,8-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.852 kcal/mol

Physical Properties
Molecular Weight: 211.304 g/mol	logS: -1.42481	SlogP: 0.6684	Reactive groups: 0

Topological Properties
Globularity: 0.0732384	Sterimol/B1: 2.84507	Sterimol/B2: 3.11891	Sterimol/B3: 3.81004
Sterimol/B4: 4.99021	Sterimol/L: 14.7218

Surface and Volume Properties
Accessible surface: 462.674	Positive charged surface: 361.826	Negative charged surface: 100.849	Volume: 233.5
Hydrophobic surface: 428.739	Hydrophilic surface: 33.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02651785
PUBCHEM-ZINC00300614