MMsINC Database Search


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MMsINC code: MMs02584189

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)\C=C\c1nc2c(n1Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9317 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -5.51499	SlogP: 4.9527	Reactive groups: 1

Topological Properties
Globularity: 0.0538905	Sterimol/B1: 2.20633	Sterimol/B2: 2.24419	Sterimol/B3: 5.13251
Sterimol/B4: 10.0323	Sterimol/L: 16.8403

Surface and Volume Properties
Accessible surface: 624.838	Positive charged surface: 330.576	Negative charged surface: 294.262	Volume: 350
Hydrophobic surface: 511.577	Hydrophilic surface: 113.261

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.