MMsINC Database Search


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MMsINC code: MMs01580912

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C(NCC(=O)NC1CC1)c1ccccc1

InChI:

InChI=1/C12H14N2O2/c15-11(14-10-6-7-10)8-13-12(16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2639 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.25596	SlogP: 0.695	Reactive groups: 0

Topological Properties
Globularity: 0.0185349	Sterimol/B1: 2.72819	Sterimol/B2: 2.93741	Sterimol/B3: 3.30691
Sterimol/B4: 4.93165	Sterimol/L: 15.5082

Surface and Volume Properties
Accessible surface: 465.03	Positive charged surface: 279.633	Negative charged surface: 185.397	Volume: 216.125
Hydrophobic surface: 323.593	Hydrophilic surface: 141.437

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.