MMsINC Database Search


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

MMsINC code: MMs01974178

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC(=O)N(CC)CC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-3-19(4-2)18(20)14-21-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3392 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.58264	SlogP: 3.6008	Reactive groups: 0

Topological Properties
Globularity: 0.0251071	Sterimol/B1: 2.08056	Sterimol/B2: 2.53745	Sterimol/B3: 4.39712
Sterimol/B4: 6.69335	Sterimol/L: 18.4031

Surface and Volume Properties
Accessible surface: 559.23	Positive charged surface: 324.968	Negative charged surface: 223.905	Volume: 297.25
Hydrophobic surface: 478.596	Hydrophilic surface: 80.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.