MMsINC Database Search


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MMsINC code: MMs01199110

Type: Neutral
Formula: C₁₇H₂₅FN₂O₂

SMILES:

Fc1ccccc1C(=O)\N=C(/OC(C)C)\NCCCCCC

InChI:

InChI=1/C17H25FN2O2/c1-4-5-6-9-12-19-17(22-13(2)3)20-16(21)14-10-7-8-11-15(14)18/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6239 kcal/mol

Physical Properties
Molecular Weight: 308.397 g/mol	logS: -5.11395	SlogP: 3.9168	Reactive groups: 0

Topological Properties
Globularity: 0.0732997	Sterimol/B1: 3.62583	Sterimol/B2: 4.11642	Sterimol/B3: 5.44243
Sterimol/B4: 7.40135	Sterimol/L: 16.4251

Surface and Volume Properties
Accessible surface: 627.314	Positive charged surface: 427.309	Negative charged surface: 200.004	Volume: 316.125
Hydrophobic surface: 519.604	Hydrophilic surface: 107.71

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.