MMsINC Database Search


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MMsINC code: MMs01121008

Type: Neutral
Formula: C₁₈H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)C(O\N=C\1/c2c([nH]c(C)c2CC)CCC/1)=O

InChI:

InChI=1/C18H19FN2O2/c1-3-14-11(2)20-15-5-4-6-16(17(14)15)21-23-18(22)12-7-9-13(19)10-8-12/h7-10,20H,3-6H2,1-2H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5318 kcal/mol

Physical Properties
Molecular Weight: 314.36 g/mol	logS: -4.12878	SlogP: 3.92196	Reactive groups: 0

Topological Properties
Globularity: 0.0332485	Sterimol/B1: 2.09128	Sterimol/B2: 2.48249	Sterimol/B3: 4.11383
Sterimol/B4: 8.38843	Sterimol/L: 16.9303

Surface and Volume Properties
Accessible surface: 557.833	Positive charged surface: 354.785	Negative charged surface: 203.048	Volume: 302.375
Hydrophobic surface: 460.832	Hydrophilic surface: 97.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.