MMsINC Database Search


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MMsINC code: MMs01216722

Type: Neutral
Formula: C₁₅H₂₁FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)\N=C(/OCC)\NCCCCC

InChI:

InChI=1/C15H21FN2O2/c1-3-5-6-10-17-15(20-4-2)18-14(19)12-8-7-9-13(16)11-12/h7-9,11H,3-6,10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.38728 kcal/mol

Physical Properties
Molecular Weight: 280.343 g/mol	logS: -4.27152	SlogP: 3.1382	Reactive groups: 0

Topological Properties
Globularity: 0.0695715	Sterimol/B1: 3.41661	Sterimol/B2: 4.29185	Sterimol/B3: 4.51459
Sterimol/B4: 8.39376	Sterimol/L: 15.6295

Surface and Volume Properties
Accessible surface: 581.305	Positive charged surface: 387.772	Negative charged surface: 193.532	Volume: 282.625
Hydrophobic surface: 481.08	Hydrophilic surface: 100.225

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.