MMsINC Database Search


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

MMsINC code: MMs00617769

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CC)c1cc(cc(OCC)c1)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H21NO3/c1-3-21-16-10-15(11-17(12-16)22-4-2)18(20)19-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3531 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.05409	SlogP: 3.6804	Reactive groups: 0

Topological Properties
Globularity: 0.0406142	Sterimol/B1: 2.63874	Sterimol/B2: 3.61737	Sterimol/B3: 3.61851
Sterimol/B4: 8.51625	Sterimol/L: 17.5613

Surface and Volume Properties
Accessible surface: 605.237	Positive charged surface: 391.243	Negative charged surface: 213.994	Volume: 305.375
Hydrophobic surface: 497.469	Hydrophilic surface: 107.768

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.