MMsINC Database Search


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

MMsINC code: MMs00577676

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CCNC(=O)CCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C18H21NO3/c1-21-16-10-7-15(8-11-16)9-12-18(20)19-13-14-22-17-5-3-2-4-6-17/h2-8,10-11H,9,12-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5367 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.3695	SlogP: 2.82297	Reactive groups: 0

Topological Properties
Globularity: 0.0396751	Sterimol/B1: 2.78619	Sterimol/B2: 3.54974	Sterimol/B3: 3.66684
Sterimol/B4: 6.90123	Sterimol/L: 19.2536

Surface and Volume Properties
Accessible surface: 606.338	Positive charged surface: 411.29	Negative charged surface: 195.048	Volume: 306.125
Hydrophobic surface: 543.206	Hydrophilic surface: 63.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.