MMsINC Database Search


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

MMsINC code: MMs01556290

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)C(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C21H19NO3/c1-15(20(23)22-14-16-8-3-2-4-9-16)25-21(24)19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15H,14H2,1H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7601 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.91217	SlogP: 3.9679	Reactive groups: 0

Topological Properties
Globularity: 0.0444587	Sterimol/B1: 2.05278	Sterimol/B2: 4.61237	Sterimol/B3: 5.41607
Sterimol/B4: 5.91187	Sterimol/L: 19.3078

Surface and Volume Properties
Accessible surface: 616.158	Positive charged surface: 344.485	Negative charged surface: 261.982	Volume: 330.625
Hydrophobic surface: 526.799	Hydrophilic surface: 89.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.