MMsINC Database Search


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MMsINC code: MMs02903707

Type: Neutral
Formula: C₁₁H₁₄FN

SMILES:

Fc1ccccc1C1NCCCC1

InChI:

InChI=1/C11H14FN/c12-10-6-2-1-5-9(10)11-7-3-4-8-13-11/h1-2,5-6,11,13H,3-4,7-8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7979 kcal/mol

Physical Properties
Molecular Weight: 179.238 g/mol	logS: -2.17451	SlogP: 2.7358	Reactive groups: 0

Topological Properties
Globularity: 0.107743	Sterimol/B1: 2.39955	Sterimol/B2: 2.62067	Sterimol/B3: 3.68525
Sterimol/B4: 4.97589	Sterimol/L: 12.0428

Surface and Volume Properties
Accessible surface: 377.458	Positive charged surface: 256.853	Negative charged surface: 120.606	Volume: 183.5
Hydrophobic surface: 359.636	Hydrophilic surface: 17.822

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

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

MMs02903708
PUBCHEM-ZINC02577403