MMsINC Database Search


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MMsINC code: MMs03124399

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C25H21N3O2/c1-17-8-10-21-22(12-17)28-25(27-21)20(15-26)13-19-9-11-23(24(14-19)29-2)30-16-18-6-4-3-5-7-18/h3-14H,16H2,1-2H3,(H,27,28)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.414 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.61322	SlogP: 5.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0242056	Sterimol/B1: 3.13349	Sterimol/B2: 3.39178	Sterimol/B3: 3.83723
Sterimol/B4: 7.28843	Sterimol/L: 23.2923

Surface and Volume Properties
Accessible surface: 725.765	Positive charged surface: 437.569	Negative charged surface: 288.196	Volume: 395.125
Hydrophobic surface: 618.076	Hydrophilic surface: 107.689

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.