MMsINC Database Search


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MMsINC code: MMs01042000

Type: Neutral
Formula: C₁₆H₁₉FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NCCCC

InChI:

InChI=1/C16H19FN2O/c1-3-4-9-18-16(20)14-10-15(19-11(14)2)12-5-7-13(17)8-6-12/h5-8,10,19H,3-4,9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.64 kcal/mol

Physical Properties
Molecular Weight: 274.339 g/mol	logS: -4.02198	SlogP: 3.65912	Reactive groups: 0

Topological Properties
Globularity: 0.0121356	Sterimol/B1: 2.37624	Sterimol/B2: 2.50933	Sterimol/B3: 3.52912
Sterimol/B4: 7.71727	Sterimol/L: 17.1731

Surface and Volume Properties
Accessible surface: 546.836	Positive charged surface: 334.182	Negative charged surface: 212.654	Volume: 279.375
Hydrophobic surface: 454.669	Hydrophilic surface: 92.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.