MMsINC Database Search


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

MMsINC code: MMs03950266

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)NCC(CN)(C)C

InChI:

InChI=1/C13H20N2O2/c1-13(2,9-14)10-15-12(16)17-8-11-6-4-3-5-7-11/h3-7H,8-10,14H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8769 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.9045	SlogP: 2.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0749811	Sterimol/B1: 2.31095	Sterimol/B2: 3.32456	Sterimol/B3: 4.06148
Sterimol/B4: 5.08346	Sterimol/L: 16.484

Surface and Volume Properties
Accessible surface: 507.492	Positive charged surface: 341.889	Negative charged surface: 165.603	Volume: 247.125
Hydrophobic surface: 361.11	Hydrophilic surface: 146.382

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03950267
TYGER-ZINC02525362