MMsINC Database Search


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MMsINC code: MMs02713204

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1cc(ccc1)C1N(N=C(C1)c1ccccc1)C(=O)CC

InChI:

InChI=1/C18H17FN2O/c1-2-18(22)21-17(14-9-6-10-15(19)11-14)12-16(20-21)13-7-4-3-5-8-13/h3-11,17H,2,12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1859 kcal/mol

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

Topological Properties
Globularity: 0.12211	Sterimol/B1: 2.47387	Sterimol/B2: 3.65174	Sterimol/B3: 4.69798
Sterimol/B4: 9.0084	Sterimol/L: 13.944

Surface and Volume Properties
Accessible surface: 546.002	Positive charged surface: 320.272	Negative charged surface: 225.729	Volume: 288.75
Hydrophobic surface: 492.426	Hydrophilic surface: 53.576

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.