MMsINC Database Search


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MMsINC code: MMs00621124

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C#N)CC(C)C

InChI:

InChI=1/C12H14N2O/c1-9(2)7-12(15)14-11-5-3-10(8-13)4-6-11/h3-6,9H,7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2194 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -3.17747	SlogP: 2.54288	Reactive groups: 0

Topological Properties
Globularity: 0.0603872	Sterimol/B1: 2.53629	Sterimol/B2: 3.71464	Sterimol/B3: 3.85492
Sterimol/B4: 3.9396	Sterimol/L: 15.2825

Surface and Volume Properties
Accessible surface: 442.522	Positive charged surface: 275.392	Negative charged surface: 167.131	Volume: 209.375
Hydrophobic surface: 288.677	Hydrophilic surface: 153.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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.