MMsINC Database Search


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MMsINC code: MMs02207374

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

Oc1ccccc1N(C(=O)CC)CCC#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2449 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.58745	SlogP: 2.04888	Reactive groups: 0

Topological Properties
Globularity: 0.306413	Sterimol/B1: 2.27684	Sterimol/B2: 3.62549	Sterimol/B3: 4.01322
Sterimol/B4: 9.22538	Sterimol/L: 11.6882

Surface and Volume Properties
Accessible surface: 434.037	Positive charged surface: 271.422	Negative charged surface: 162.615	Volume: 219.375
Hydrophobic surface: 280.16	Hydrophilic surface: 153.877

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