MMsINC Database Search


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MMsINC code: MMs00601487

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CCC)(C)C)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-4-10-13(2,3)14-12(15)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0955 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.22963	SlogP: 2.9951	Reactive groups: 0

Topological Properties
Globularity: 0.0620409	Sterimol/B1: 2.99921	Sterimol/B2: 3.62244	Sterimol/B3: 3.62582
Sterimol/B4: 4.94982	Sterimol/L: 14.7855

Surface and Volume Properties
Accessible surface: 446.733	Positive charged surface: 283.176	Negative charged surface: 163.557	Volume: 226.25
Hydrophobic surface: 365.755	Hydrophilic surface: 80.978

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