MMsINC Database Search


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MMsINC code: MMs03657080

Type: Neutral
Formula: C₂₅H₂₀FN₃O

SMILES:

Fc1ccccc1COc1ccccc1\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C25H20FN3O/c1-16-11-22-23(12-17(16)2)29-25(28-22)20(14-27)13-18-7-4-6-10-24(18)30-15-19-8-3-5-9-21(19)26/h3-13H,15H2,1-2H3,(H,28,29)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.173 kcal/mol

Physical Properties
Molecular Weight: 397.453 g/mol	logS: -7.33174	SlogP: 6.22842	Reactive groups: 0

Topological Properties
Globularity: 0.0232402	Sterimol/B1: 2.88097	Sterimol/B2: 3.93337	Sterimol/B3: 7.01464
Sterimol/B4: 7.05937	Sterimol/L: 17.6009

Surface and Volume Properties
Accessible surface: 687.122	Positive charged surface: 376.123	Negative charged surface: 310.999	Volume: 384.5
Hydrophobic surface: 592.763	Hydrophilic surface: 94.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.