MMsINC Database Search


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MMsINC code: MMs02904326

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O(C(=O)CC(N)c1ccc(cc1)C#N)CC

InChI:

InChI=1/C12H14N2O2/c1-2-16-12(15)7-11(14)10-5-3-9(8-13)4-6-10/h3-6,11H,2,7,14H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7567 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.01803	SlogP: 1.60678	Reactive groups: 1

Topological Properties
Globularity: 0.0749589	Sterimol/B1: 2.36061	Sterimol/B2: 3.05544	Sterimol/B3: 4.23775
Sterimol/B4: 4.33408	Sterimol/L: 16.6383

Surface and Volume Properties
Accessible surface: 461.68	Positive charged surface: 287.26	Negative charged surface: 174.42	Volume: 219.625
Hydrophobic surface: 282.284	Hydrophilic surface: 179.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.