MMsINC Database Search


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

MMsINC code: MMs00484489

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(Cc1ccccc1)C(=O)C(NC)CC(C)C

InChI:

InChI=1/C14H21NO2/c1-11(2)9-13(15-3)14(16)17-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5219 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.09297	SlogP: 2.6303	Reactive groups: 0

Topological Properties
Globularity: 0.112682	Sterimol/B1: 2.29171	Sterimol/B2: 3.19268	Sterimol/B3: 4.10766
Sterimol/B4: 7.38857	Sterimol/L: 14.1494

Surface and Volume Properties
Accessible surface: 518.595	Positive charged surface: 356.086	Negative charged surface: 162.508	Volume: 255.875
Hydrophobic surface: 430.477	Hydrophilic surface: 88.118

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: no related molecules available.