MMsINC Database Search


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MMsINC code: MMs00736411

Type: Neutral
Formula: C₁₃H₁₉FN₂O

SMILES:

Fc1ccccc1NC(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C13H19FN2O/c1-9(2)16(10(3)4)13(17)15-12-8-6-5-7-11(12)14/h5-10H,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3495 kcal/mol

Physical Properties
Molecular Weight: 238.306 g/mol	logS: -2.92602	SlogP: 3.4764	Reactive groups: 0

Topological Properties
Globularity: 0.122147	Sterimol/B1: 2.54228	Sterimol/B2: 2.69424	Sterimol/B3: 4.78667
Sterimol/B4: 6.23496	Sterimol/L: 13.0233

Surface and Volume Properties
Accessible surface: 452.031	Positive charged surface: 268.778	Negative charged surface: 183.253	Volume: 240.375
Hydrophobic surface: 358.573	Hydrophilic surface: 93.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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.