MMsINC Database Search


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MMsINC code: MMs02093457

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O=C(n1cc(c2c1cccc2)C(=C)c1c2c(n(c1)C(=O)C)cccc2)C

InChI:

InChI=1/C22H18N2O2/c1-14(19-12-23(15(2)25)21-10-6-4-8-17(19)21)20-13-24(16(3)26)22-11-7-5-9-18(20)22/h4-13H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.425 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.10277	SlogP: 4.79499	Reactive groups: 0

Topological Properties
Globularity: 0.160483	Sterimol/B1: 2.09566	Sterimol/B2: 2.56311	Sterimol/B3: 6.33366
Sterimol/B4: 9.14934	Sterimol/L: 14.1643

Surface and Volume Properties
Accessible surface: 592.85	Positive charged surface: 305.814	Negative charged surface: 280.639	Volume: 337.125
Hydrophobic surface: 475.628	Hydrophilic surface: 117.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.