MMsINC Database Search


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

MMsINC code: MMs00925124

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(CC(=O)NC1CCCCC1)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C18H22N2O3/c1-20-15-10-6-5-9-14(15)16(11-18(20)22)23-12-17(21)19-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2541 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.83932	SlogP: 2.4694	Reactive groups: 0

Topological Properties
Globularity: 0.0274421	Sterimol/B1: 3.14476	Sterimol/B2: 3.22664	Sterimol/B3: 3.58125
Sterimol/B4: 7.19044	Sterimol/L: 17.5121

Surface and Volume Properties
Accessible surface: 578.625	Positive charged surface: 406.971	Negative charged surface: 171.653	Volume: 308.25
Hydrophobic surface: 487.785	Hydrophilic surface: 90.84

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.