MMsINC Database Search


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MMsINC code: MMs01681645

Type: Neutral
Formula: C₂₄H₁₆N₂O₂

SMILES:

O(Cc1nc2c(c3c1cccc3)cccc2)C(=O)\C=C\c1ccc(cc1)C#N

InChI:

InChI=1/C24H16N2O2/c25-15-18-11-9-17(10-12-18)13-14-24(27)28-16-23-21-7-2-1-5-19(21)20-6-3-4-8-22(20)26-23/h1-14H,16H2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.355 kcal/mol

Physical Properties
Molecular Weight: 364.404 g/mol	logS: -7.0106	SlogP: 5.28268	Reactive groups: 0

Topological Properties
Globularity: 0.0776702	Sterimol/B1: 2.74508	Sterimol/B2: 3.33194	Sterimol/B3: 5.54616
Sterimol/B4: 8.66321	Sterimol/L: 19.9465

Surface and Volume Properties
Accessible surface: 651.156	Positive charged surface: 319.47	Negative charged surface: 315.36	Volume: 353.375
Hydrophobic surface: 510.866	Hydrophilic surface: 140.29

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

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Ions/Tautomers related molecules: no related molecules available.