MMsINC Database Search


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MMsINC code: MMs02375461

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CCCC)C)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-3-4-8-11(2)14-13(15)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.863 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.41764	SlogP: 2.9951	Reactive groups: 0

Topological Properties
Globularity: 0.0980454	Sterimol/B1: 2.13031	Sterimol/B2: 2.772	Sterimol/B3: 3.99925
Sterimol/B4: 7.48842	Sterimol/L: 13.4177

Surface and Volume Properties
Accessible surface: 469.168	Positive charged surface: 304.564	Negative charged surface: 164.604	Volume: 229.25
Hydrophobic surface: 394.083	Hydrophilic surface: 75.085

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.