MMsINC Database Search


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

MMsINC code: MMs03099488

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C(=O)C1NCC(C1)Cc1ccccc1)CC

InChI:

InChI=1/C14H19NO2/c1-2-17-14(16)13-9-12(10-15-13)8-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4991 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.34917	SlogP: 1.77027	Reactive groups: 0

Topological Properties
Globularity: 0.0616831	Sterimol/B1: 3.22165	Sterimol/B2: 3.27941	Sterimol/B3: 3.7505
Sterimol/B4: 4.4357	Sterimol/L: 16.4858

Surface and Volume Properties
Accessible surface: 490.338	Positive charged surface: 338.212	Negative charged surface: 152.127	Volume: 245
Hydrophobic surface: 408.175	Hydrophilic surface: 82.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.