MMsINC Database Search


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MMsINC code: MMs02643323

Type: Neutral
Formula: C₁₃H₁₉FN₂

SMILES:

Fc1ccc(cc1)CN1CCCN(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.556 kcal/mol

Physical Properties
Molecular Weight: 222.307 g/mol	logS: -1.79981	SlogP: 2.2296	Reactive groups: 0

Topological Properties
Globularity: 0.114864	Sterimol/B1: 2.40639	Sterimol/B2: 3.30393	Sterimol/B3: 3.64321
Sterimol/B4: 5.94095	Sterimol/L: 13.2046

Surface and Volume Properties
Accessible surface: 442.984	Positive charged surface: 336.211	Negative charged surface: 106.773	Volume: 230.375
Hydrophobic surface: 436.513	Hydrophilic surface: 6.471

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

MMs02643324
PUBCHEM-ZINC00236523