MMsINC Database Search


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MMsINC code: MMs03065687

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O(C)c1ccc(cc1C(N)C1CC1)CC

InChI:

InChI=1/C13H19NO/c1-3-9-4-7-12(15-2)11(8-9)13(14)10-5-6-10/h4,7-8,10,13H,3,5-6,14H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6122 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.71803	SlogP: 2.76287	Reactive groups: 0

Topological Properties
Globularity: 0.120505	Sterimol/B1: 2.96567	Sterimol/B2: 2.99205	Sterimol/B3: 3.92243
Sterimol/B4: 7.10329	Sterimol/L: 12.5169

Surface and Volume Properties
Accessible surface: 452.71	Positive charged surface: 335.01	Negative charged surface: 117.7	Volume: 226.875
Hydrophobic surface: 350.087	Hydrophilic surface: 102.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.