MMsINC Database Search


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MMsINC code: MMs02123677

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)N1N(CC(C)(C)C1=O)c1ccccc1

InChI:

InChI=1/C18H17FN2O2/c1-18(2)12-20(15-6-4-3-5-7-15)21(17(18)23)16(22)13-8-10-14(19)11-9-13/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.353 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -4.13834	SlogP: 3.2559	Reactive groups: 0

Topological Properties
Globularity: 0.153923	Sterimol/B1: 2.46347	Sterimol/B2: 4.15301	Sterimol/B3: 4.88011
Sterimol/B4: 5.33614	Sterimol/L: 13.0325

Surface and Volume Properties
Accessible surface: 480.523	Positive charged surface: 282.962	Negative charged surface: 197.561	Volume: 285.625
Hydrophobic surface: 381.428	Hydrophilic surface: 99.095

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: no related molecules available.