MMsINC Database Search


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MMsINC code: MMs00530889

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

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

InChI:

InChI=1/C14H16N2O/c1-3-10-17-13-6-4-12(5-7-13)14(2,11-16)8-9-15/h4-7H,3,8,10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9813 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.71226	SlogP: 3.17037	Reactive groups: 0

Topological Properties
Globularity: 0.0474117	Sterimol/B1: 3.07866	Sterimol/B2: 3.40785	Sterimol/B3: 4.32978
Sterimol/B4: 5.18492	Sterimol/L: 16.0624

Surface and Volume Properties
Accessible surface: 481.232	Positive charged surface: 280.7	Negative charged surface: 200.532	Volume: 241.375
Hydrophobic surface: 310.912	Hydrophilic surface: 170.32

Pharmacophoric Properties
Hydrogen bond donors: 0	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.