MMsINC Database Search


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MMsINC code: MMs01673952

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(NCC(=O)NC1CC1)c1ccccc1C

InChI:

InChI=1/C13H16N2O2/c1-9-4-2-3-5-11(9)13(17)14-8-12(16)15-10-6-7-10/h2-5,10H,6-8H2,1H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.996 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.72988	SlogP: 1.00342	Reactive groups: 0

Topological Properties
Globularity: 0.0202395	Sterimol/B1: 1.969	Sterimol/B2: 2.70977	Sterimol/B3: 2.84467
Sterimol/B4: 6.84151	Sterimol/L: 15.5294

Surface and Volume Properties
Accessible surface: 481.535	Positive charged surface: 304.969	Negative charged surface: 176.566	Volume: 233.75
Hydrophobic surface: 353.318	Hydrophilic surface: 128.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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.