MMsINC Database Search


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MMsINC code: MMs02815230

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)C(CC)c1ccncc1C)CC

InChI:

InChI=1/C12H17NO2/c1-4-10(12(14)15-5-2)11-6-7-13-8-9(11)3/h6-8,10H,4-5H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7925 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.77461	SlogP: 2.44672	Reactive groups: 0

Topological Properties
Globularity: 0.228561	Sterimol/B1: 2.22732	Sterimol/B2: 2.90371	Sterimol/B3: 5.32741
Sterimol/B4: 6.4315	Sterimol/L: 12.8248

Surface and Volume Properties
Accessible surface: 441.16	Positive charged surface: 326.277	Negative charged surface: 114.883	Volume: 218
Hydrophobic surface: 355.426	Hydrophilic surface: 85.734

Pharmacophoric Properties
Hydrogen bond donors: 0	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.