MMsINC Database Search


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MMsINC code: MMs01113011

Type: Neutral
Formula: C₂₄H₁₈N₂O₃

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=C(/C(=O)Nc1ccc(cc1)C)\C#N

InChI:

InChI=1/C24H18N2O3/c1-17-7-11-21(12-8-17)26-23(27)20(16-25)15-18-9-13-22(14-10-18)29-24(28)19-5-3-2-4-6-19/h2-15H,1H3,(H,26,27)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.095 kcal/mol

Physical Properties
Molecular Weight: 382.419 g/mol	logS: -6.83563	SlogP: 4.7599	Reactive groups: 0

Topological Properties
Globularity: 0.0146215	Sterimol/B1: 3.33434	Sterimol/B2: 3.44456	Sterimol/B3: 3.47184
Sterimol/B4: 5.01533	Sterimol/L: 23.8981

Surface and Volume Properties
Accessible surface: 695.972	Positive charged surface: 364.869	Negative charged surface: 331.103	Volume: 371.25
Hydrophobic surface: 573.863	Hydrophilic surface: 122.109

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.