MMsINC Database Search


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MMsINC code: MMs01136631

Type: Neutral
Formula: C₂₀H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N1CCCC1c1onc(n1)-c1ccc(cc1)C

InChI:

InChI=1/C20H18FN3O2/c1-13-4-6-14(7-5-13)18-22-19(26-23-18)17-3-2-12-24(17)20(25)15-8-10-16(21)11-9-15/h4-11,17H,2-3,12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.321 kcal/mol

Physical Properties
Molecular Weight: 351.381 g/mol	logS: -6.31305	SlogP: 4.25692	Reactive groups: 0

Topological Properties
Globularity: 0.0371648	Sterimol/B1: 3.06311	Sterimol/B2: 3.7289	Sterimol/B3: 5.02531
Sterimol/B4: 6.23328	Sterimol/L: 18.1039

Surface and Volume Properties
Accessible surface: 609.72	Positive charged surface: 342.855	Negative charged surface: 266.865	Volume: 325.625
Hydrophobic surface: 546.483	Hydrophilic surface: 63.237

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.