MMsINC Database Search


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MMsINC code: MMs01879661

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

o1c(ccc1C)C1c2c([nH]c3c2cccc3)C2N(C1)C(=O)c1c2cccc1

InChI:

InChI=1/C23H18N2O2/c1-13-10-11-19(27-13)17-12-25-22(14-6-2-3-7-15(14)23(25)26)21-20(17)16-8-4-5-9-18(16)24-21/h2-11,17,22,24H,12H2,1H3/t17-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5716 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -5.64943	SlogP: 4.85552	Reactive groups: 0

Topological Properties
Globularity: 0.102897	Sterimol/B1: 2.30433	Sterimol/B2: 3.79878	Sterimol/B3: 5.63463
Sterimol/B4: 8.0806	Sterimol/L: 15.8776

Surface and Volume Properties
Accessible surface: 584.586	Positive charged surface: 337.664	Negative charged surface: 243.812	Volume: 338.5
Hydrophobic surface: 523.558	Hydrophilic surface: 61.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.