MMsINC Database Search


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

MMsINC code: MMs00843299

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O1CCCC1CNC(=O)C1CC(=O)N(C1)CCc1ccccc1

InChI:

InChI=1/C18H24N2O3/c21-17-11-15(18(22)19-12-16-7-4-10-23-16)13-20(17)9-8-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,19,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6855 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -2.14132	SlogP: 1.37277	Reactive groups: 0

Topological Properties
Globularity: 0.0310558	Sterimol/B1: 3.45559	Sterimol/B2: 3.56023	Sterimol/B3: 3.79736
Sterimol/B4: 5.03003	Sterimol/L: 20.6352

Surface and Volume Properties
Accessible surface: 617.829	Positive charged surface: 434.299	Negative charged surface: 183.53	Volume: 318
Hydrophobic surface: 527.813	Hydrophilic surface: 90.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.