MMsINC Database Search


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

MMsINC code: MMs02666993

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCN(CC1)C(=O)CC(c1cc(O)c(cc1)C)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-15-7-8-17(13-19(15)22)18(16-5-3-2-4-6-16)14-20(23)21-9-11-24-12-10-21/h2-8,13,18,22H,9-12,14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6109 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.10087	SlogP: 3.08142	Reactive groups: 0

Topological Properties
Globularity: 0.149986	Sterimol/B1: 2.90738	Sterimol/B2: 3.78027	Sterimol/B3: 4.54595
Sterimol/B4: 8.18434	Sterimol/L: 15.6208

Surface and Volume Properties
Accessible surface: 592.354	Positive charged surface: 419.931	Negative charged surface: 172.423	Volume: 326.25
Hydrophobic surface: 516.321	Hydrophilic surface: 76.033

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.