MMsINC Database Search


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MMsINC code: MMs02659900

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C13H14N2O2/c16-13(15-5-7-17-8-6-15)12-9-10-3-1-2-4-11(10)14-12/h1-4,9,14H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2803 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.15932	SlogP: 1.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0577947	Sterimol/B1: 2.91415	Sterimol/B2: 3.48294	Sterimol/B3: 4.01523
Sterimol/B4: 4.29356	Sterimol/L: 14.1083

Surface and Volume Properties
Accessible surface: 443.502	Positive charged surface: 291.088	Negative charged surface: 146.171	Volume: 219.5
Hydrophobic surface: 380.162	Hydrophilic surface: 63.34

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