MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02122294

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

O(c1c(nc2c(cccc2)c1C(O)=O)-c1ccccc1)c1cccc(C)c1C

InChI:

InChI=1/C24H19NO3/c1-15-9-8-14-20(16(15)2)28-23-21(24(26)27)18-12-6-7-13-19(18)25-22(23)17-10-4-3-5-11-17/h3-14H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.626 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -6.7551	SlogP: 6.00914	Reactive groups: 0

Topological Properties
Globularity: 0.15602	Sterimol/B1: 3.86327	Sterimol/B2: 4.38839	Sterimol/B3: 4.40334
Sterimol/B4: 8.27705	Sterimol/L: 15.2313

Surface and Volume Properties
Accessible surface: 605.913	Positive charged surface: 330.29	Negative charged surface: 268.652	Volume: 358.625
Hydrophobic surface: 519.008	Hydrophilic surface: 86.905

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02122295
KEYORGANICS-ZINC04091457