MMsINC Database Search


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MMsINC code: MMs00718705

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccccc1\C=N\NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C25H20N2O2/c28-25(23-15-8-13-20-11-4-6-14-22(20)23)27-26-17-21-12-5-7-16-24(21)29-18-19-9-2-1-3-10-19/h1-17H,18H2,(H,27,28)/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.027 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -7.23431	SlogP: 5.4491	Reactive groups: 0

Topological Properties
Globularity: 0.0350526	Sterimol/B1: 2.097	Sterimol/B2: 3.61228	Sterimol/B3: 3.68665
Sterimol/B4: 10.0559	Sterimol/L: 17.2528

Surface and Volume Properties
Accessible surface: 642.496	Positive charged surface: 371.227	Negative charged surface: 259.338	Volume: 377.875
Hydrophobic surface: 586.898	Hydrophilic surface: 55.598

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.