MMsINC Database Search


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

MMsINC code: MMs01488043

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CC(=O)NC1CCCc2c1cccc2)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H21NO3/c1-14(22)16-8-4-9-17(12-16)24-13-20(23)21-19-11-5-7-15-6-2-3-10-18(15)19/h2-4,6,8-10,12,19H,5,7,11,13H2,1H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0713 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.58886	SlogP: 3.55727	Reactive groups: 0

Topological Properties
Globularity: 0.042117	Sterimol/B1: 3.27089	Sterimol/B2: 4.32902	Sterimol/B3: 4.72369
Sterimol/B4: 5.0493	Sterimol/L: 18.4147

Surface and Volume Properties
Accessible surface: 602.821	Positive charged surface: 364.286	Negative charged surface: 238.535	Volume: 318
Hydrophobic surface: 514.131	Hydrophilic surface: 88.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.