MMsINC Database Search


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MMsINC code: MMs00128275

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CC(C)C)C)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-10(2)9-11(3)14-13(15)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1166 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.41764	SlogP: 2.851	Reactive groups: 0

Topological Properties
Globularity: 0.141683	Sterimol/B1: 2.32769	Sterimol/B2: 3.27916	Sterimol/B3: 4.0843
Sterimol/B4: 6.60599	Sterimol/L: 13.1688

Surface and Volume Properties
Accessible surface: 453.097	Positive charged surface: 283.832	Negative charged surface: 169.264	Volume: 227.375
Hydrophobic surface: 364.616	Hydrophilic surface: 88.481

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

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Ions/Tautomers related molecules: no related molecules available.