MMsINC Database Search


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MMsINC code: MMs00777996

Type: Neutral
Formula: C₂₄H₁₇FN₂O

SMILES:

Fc1ccc(cc1)C(=O)\C=C/c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17FN2O/c25-21-14-11-18(12-15-21)23(28)16-13-20-17-27(22-9-5-2-6-10-22)26-24(20)19-7-3-1-4-8-19/h1-17H/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.82 kcal/mol

Physical Properties
Molecular Weight: 368.411 g/mol	logS: -6.80758	SlogP: 5.5745	Reactive groups: 1

Topological Properties
Globularity: 0.0663407	Sterimol/B1: 2.40822	Sterimol/B2: 3.00069	Sterimol/B3: 4.03563
Sterimol/B4: 12.4601	Sterimol/L: 16.3479

Surface and Volume Properties
Accessible surface: 638.197	Positive charged surface: 312.386	Negative charged surface: 325.811	Volume: 357.375
Hydrophobic surface: 605.693	Hydrophilic surface: 32.504

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

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Ions/Tautomers related molecules: no related molecules available.