MMsINC Database Search


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MMsINC code: MMs02857898

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(N)C(CCCC(=O)N)c1ccccc1

InChI:

InChI=1/C12H16N2O2/c13-11(15)8-4-7-10(12(14)16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,13,15)(H2,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8628 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.13705	SlogP: 0.9111	Reactive groups: 0

Topological Properties
Globularity: 0.169029	Sterimol/B1: 2.43645	Sterimol/B2: 3.57682	Sterimol/B3: 3.93023
Sterimol/B4: 8.06149	Sterimol/L: 11.8365

Surface and Volume Properties
Accessible surface: 449.187	Positive charged surface: 295.704	Negative charged surface: 153.483	Volume: 218.625
Hydrophobic surface: 243.965	Hydrophilic surface: 205.222

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.