MMsINC Database Search


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MMsINC code: MMs00125802

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C)c1ccccc1CNC(=O)CC(C)C

InChI:

InChI=1/C13H19NO2/c1-10(2)8-13(15)14-9-11-6-4-5-7-12(11)16-3/h4-7,10H,8-9H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5942 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.82096	SlogP: 2.6239	Reactive groups: 0

Topological Properties
Globularity: 0.076	Sterimol/B1: 2.465	Sterimol/B2: 4.0897	Sterimol/B3: 4.23101
Sterimol/B4: 5.34623	Sterimol/L: 14.6436

Surface and Volume Properties
Accessible surface: 485.404	Positive charged surface: 353.732	Negative charged surface: 131.671	Volume: 235.75
Hydrophobic surface: 401.097	Hydrophilic surface: 84.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.