MMsINC Database Search


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MMsINC code: MMs02229313

Type: Neutral
Formula: C₂₃H₁₉NO

SMILES:

O(C)c1ccc(cc1)-c1cc([nH]c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19NO/c1-25-20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)24-23(21)19-10-6-3-7-11-19/h2-16,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3571 kcal/mol

Physical Properties
Molecular Weight: 325.411 g/mol	logS: -7.09522	SlogP: 6.0243	Reactive groups: 0

Topological Properties
Globularity: 0.0478094	Sterimol/B1: 2.50298	Sterimol/B2: 2.70327	Sterimol/B3: 4.0974
Sterimol/B4: 8.7368	Sterimol/L: 17.4391

Surface and Volume Properties
Accessible surface: 604.439	Positive charged surface: 361.047	Negative charged surface: 243.392	Volume: 336.875
Hydrophobic surface: 571.964	Hydrophilic surface: 32.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.