MMsINC Database Search


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MMsINC code: MMs02286635

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O(C(=O)C(N)C(C)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H16N2O2/c1-8(12(14)13(16)17-2)10-7-15-11-6-4-3-5-9(10)11/h3-8,12,15H,14H2,1-2H3/t8-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3432 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.01111	SlogP: 1.7717	Reactive groups: 0

Topological Properties
Globularity: 0.0845329	Sterimol/B1: 2.37052	Sterimol/B2: 3.12746	Sterimol/B3: 4.72343
Sterimol/B4: 5.88	Sterimol/L: 13.5789

Surface and Volume Properties
Accessible surface: 455.428	Positive charged surface: 294.171	Negative charged surface: 157.124	Volume: 230.125
Hydrophobic surface: 324.726	Hydrophilic surface: 130.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.