MMsINC Database Search


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

MMsINC code: MMs02838881

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(C(CCN(C)C)c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H22N2O2/c1-20(2)14-13-17(15-9-5-3-6-10-15)22-18(21)19-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2401 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.53135	SlogP: 4.0236	Reactive groups: 0

Topological Properties
Globularity: 0.115482	Sterimol/B1: 3.55276	Sterimol/B2: 3.86648	Sterimol/B3: 4.04897
Sterimol/B4: 9.08313	Sterimol/L: 15.616

Surface and Volume Properties
Accessible surface: 593.915	Positive charged surface: 408.616	Negative charged surface: 185.3	Volume: 308.25
Hydrophobic surface: 550.901	Hydrophilic surface: 43.014

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

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

MMs02838882
PUBCHEM-ZINC01995691