MMsINC Database Search


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MMsINC code: MMs03099487

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)=56.1665 kcal/mol

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

Topological Properties
Globularity: 0.0456451	Sterimol/B1: 3.04348	Sterimol/B2: 3.13115	Sterimol/B3: 3.37185
Sterimol/B4: 4.53887	Sterimol/L: 16.8653

Surface and Volume Properties
Accessible surface: 497.127	Positive charged surface: 344.157	Negative charged surface: 152.971	Volume: 244.5
Hydrophobic surface: 411.209	Hydrophilic surface: 85.918

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

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Ions/Tautomers related molecules: no related molecules available.