MMsINC Database Search


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MMsINC code: MMs00608264

Type: Neutral
Formula: C₂₃H₁₉NO₂

SMILES:

OC(=O)CCc1n(c(cc1)-c1ccccc1)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H19NO2/c25-23(26)16-14-19-13-15-21(18-8-2-1-3-9-18)24(19)22-12-6-10-17-7-4-5-11-20(17)22/h1-13,15H,14,16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.227 kcal/mol

Physical Properties
Molecular Weight: 341.41 g/mol	logS: -5.88474	SlogP: 5.31467	Reactive groups: 0

Topological Properties
Globularity: 0.230849	Sterimol/B1: 4.52131	Sterimol/B2: 5.42088	Sterimol/B3: 5.61071
Sterimol/B4: 6.06884	Sterimol/L: 15.2581

Surface and Volume Properties
Accessible surface: 579.583	Positive charged surface: 324.124	Negative charged surface: 253.573	Volume: 340.375
Hydrophobic surface: 476.733	Hydrophilic surface: 102.85

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

MMs00608265
CHEMBRIDGE-ZINC00318797