MMsINC Database Search


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MMsINC code: MMs00738133

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(NC(C)c1ccccc1)C(=O)NCC=C

InChI:

InChI=1/C13H16N2O2/c1-3-9-14-12(16)13(17)15-10(2)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3,(H,14,16)(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3426 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.52702	SlogP: 1.2615	Reactive groups: 0

Topological Properties
Globularity: 0.0580875	Sterimol/B1: 2.15912	Sterimol/B2: 2.35607	Sterimol/B3: 4.64766
Sterimol/B4: 5.9539	Sterimol/L: 16.561

Surface and Volume Properties
Accessible surface: 494.148	Positive charged surface: 289.55	Negative charged surface: 204.598	Volume: 237.75
Hydrophobic surface: 322.307	Hydrophilic surface: 171.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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.