MMsINC Database Search


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MMsINC code: MMs00508806

Type: Neutral
Formula: C₂₃H₁₅F₂N₃O

SMILES:

Fc1ccc(cc1)C1N(C(=O)c2[nH]nc(c12)-c1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C23H15F2N3O/c24-16-10-6-14(7-11-16)20-19-21(27-26-20)23(29)28(18-4-2-1-3-5-18)22(19)15-8-12-17(25)13-9-15/h1-13,22H,(H,26,27)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.984 kcal/mol

Physical Properties
Molecular Weight: 387.389 g/mol	logS: -6.71328	SlogP: 5.2002	Reactive groups: 0

Topological Properties
Globularity: 0.118683	Sterimol/B1: 2.41028	Sterimol/B2: 5.4581	Sterimol/B3: 5.80931
Sterimol/B4: 6.02509	Sterimol/L: 15.6652

Surface and Volume Properties
Accessible surface: 580.488	Positive charged surface: 284.291	Negative charged surface: 296.197	Volume: 345.125
Hydrophobic surface: 477.391	Hydrophilic surface: 103.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.