MMsINC Database Search


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MMsINC code: MMs01199492

Type: Neutral
Formula: C₁₄H₁₇FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)\N=C(/OCC)\NCC1CC1

InChI:

InChI=1/C14H17FN2O2/c1-2-19-14(16-9-10-6-7-10)17-13(18)11-4-3-5-12(15)8-11/h3-5,8,10H,2,6-7,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.724 kcal/mol

Physical Properties
Molecular Weight: 264.3 g/mol	logS: -3.34081	SlogP: 2.358	Reactive groups: 0

Topological Properties
Globularity: 0.0930901	Sterimol/B1: 2.42315	Sterimol/B2: 3.40636	Sterimol/B3: 4.00044
Sterimol/B4: 9.37339	Sterimol/L: 14.1091

Surface and Volume Properties
Accessible surface: 535.028	Positive charged surface: 331.097	Negative charged surface: 203.931	Volume: 257.75
Hydrophobic surface: 416.86	Hydrophilic surface: 118.168

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.