MMsINC Database Search


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MMsINC code: MMs00173556

Type: Neutral
Formula: C₂₃H₁₉NO₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H19NO3/c25-22(18-10-9-16-5-1-2-6-17(16)13-18)15-27-23(26)12-11-19-14-24-21-8-4-3-7-20(19)21/h1-10,13-14,24H,11-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1104 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -5.97703	SlogP: 4.67977	Reactive groups: 1

Topological Properties
Globularity: 0.0357177	Sterimol/B1: 3.45861	Sterimol/B2: 3.65514	Sterimol/B3: 3.91728
Sterimol/B4: 4.19568	Sterimol/L: 21.5963

Surface and Volume Properties
Accessible surface: 659.166	Positive charged surface: 357.224	Negative charged surface: 285.461	Volume: 351
Hydrophobic surface: 536.718	Hydrophilic surface: 122.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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.