MMsINC Database Search


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MMsINC code: MMs00099307

Type: Neutral
Formula: C₂₃H₁₉NO₂

SMILES:

O(C(=O)Cc1cc(nc2c1c1c(cc2)cccc1)-c1ccccc1)CC

InChI:

InChI=1/C23H19NO2/c1-2-26-22(25)15-18-14-21(17-9-4-3-5-10-17)24-20-13-12-16-8-6-7-11-19(16)23(18)20/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.092 kcal/mol

Physical Properties
Molecular Weight: 341.41 g/mol	logS: -7.01689	SlogP: 5.16057	Reactive groups: 1

Topological Properties
Globularity: 0.0786263	Sterimol/B1: 2.34196	Sterimol/B2: 2.57859	Sterimol/B3: 4.46985
Sterimol/B4: 9.98236	Sterimol/L: 15.6595

Surface and Volume Properties
Accessible surface: 615.812	Positive charged surface: 355.426	Negative charged surface: 246.603	Volume: 340.5
Hydrophobic surface: 544.248	Hydrophilic surface: 71.564

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.