MMsINC Database Search


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MMsINC code: MMs00644430

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

Oc1cc2c(n(Cc3ccccc3)c(C)c2C(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C23H20N2O2/c1-16-22(23(27)24-18-10-6-3-7-11-18)20-14-19(26)12-13-21(20)25(16)15-17-8-4-2-5-9-17/h2-14,26H,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2038 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -5.25812	SlogP: 5.22232	Reactive groups: 0

Topological Properties
Globularity: 0.106969	Sterimol/B1: 2.25012	Sterimol/B2: 4.19509	Sterimol/B3: 5.7316
Sterimol/B4: 8.69001	Sterimol/L: 16.1922

Surface and Volume Properties
Accessible surface: 624.702	Positive charged surface: 342.661	Negative charged surface: 276.796	Volume: 355.625
Hydrophobic surface: 525.697	Hydrophilic surface: 99.005

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.