MMsINC Database Search


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MMsINC code: MMs01686752

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C23H18N2O2/c26-23-20-8-4-5-9-21(20)24-22(25-23)15-12-17-10-13-19(14-11-17)27-16-18-6-2-1-3-7-18/h1-15H,16H2,(H,24,25,26)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8531 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -6.28345	SlogP: 5.0188	Reactive groups: 0

Topological Properties
Globularity: 0.0169076	Sterimol/B1: 3.61749	Sterimol/B2: 3.61754	Sterimol/B3: 4.13819
Sterimol/B4: 4.98219	Sterimol/L: 22.5016

Surface and Volume Properties
Accessible surface: 652.768	Positive charged surface: 353.176	Negative charged surface: 299.591	Volume: 350.5
Hydrophobic surface: 559.021	Hydrophilic surface: 93.747

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.