MMsINC Database Search


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MMsINC code: MMs00629920

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1ccc(cc1)C1N(N=C(C1)c1ccccc1)C(=O)CC

InChI:

InChI=1/C18H17FN2O/c1-2-18(22)21-17(14-8-10-15(19)11-9-14)12-16(20-21)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4754 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -4.26583	SlogP: 4.0089	Reactive groups: 0

Topological Properties
Globularity: 0.118982	Sterimol/B1: 2.47109	Sterimol/B2: 3.66778	Sterimol/B3: 4.39772
Sterimol/B4: 8.99442	Sterimol/L: 14.149

Surface and Volume Properties
Accessible surface: 549.78	Positive charged surface: 321.051	Negative charged surface: 228.73	Volume: 287.125
Hydrophobic surface: 496.416	Hydrophilic surface: 53.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.