MMsINC Database Search


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MMsINC code: MMs00066471

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C#N)C1=O

InChI:

InChI=1/C14H14N2O2/c1-3-16(4-2)12-6-5-10-7-11(9-15)14(17)18-13(10)8-12/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.361 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.73979	SlogP: 2.35878	Reactive groups: 0

Topological Properties
Globularity: 0.0550541	Sterimol/B1: 2.23322	Sterimol/B2: 2.37242	Sterimol/B3: 3.75126
Sterimol/B4: 6.58901	Sterimol/L: 14.3959

Surface and Volume Properties
Accessible surface: 461.485	Positive charged surface: 272.967	Negative charged surface: 188.518	Volume: 239.75
Hydrophobic surface: 262.546	Hydrophilic surface: 198.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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.