MMsINC Database Search


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MMsINC code: MMs00792577

Type: Neutral
Formula: C₂₃H₁₉FN₄O₃

SMILES:

Fc1cc(ccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2occc2)cc1)C#N

InChI:

InChI=1/C23H19FN4O3/c24-20-14-16(15-25)3-8-19(20)22(29)26-17-4-6-18(7-5-17)27-9-11-28(12-10-27)23(30)21-2-1-13-31-21/h1-8,13-14H,9-12H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.856 kcal/mol

Physical Properties
Molecular Weight: 418.428 g/mol	logS: -5.66308	SlogP: 3.50508	Reactive groups: 0

Topological Properties
Globularity: 0.0220766	Sterimol/B1: 2.21686	Sterimol/B2: 3.21218	Sterimol/B3: 4.62827
Sterimol/B4: 5.74865	Sterimol/L: 23.69

Surface and Volume Properties
Accessible surface: 678.313	Positive charged surface: 385.603	Negative charged surface: 292.711	Volume: 381.375
Hydrophobic surface: 518.464	Hydrophilic surface: 159.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.