MMsINC Database Search


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MMsINC code: MMs03669522

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

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

InChI:

InChI=1/C13H16N2O/c1-3-11(4-2)13(16)15-12-7-5-10(9-14)6-8-12/h5-8,11H,3-4H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9554 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -3.37924	SlogP: 2.93298	Reactive groups: 0

Topological Properties
Globularity: 0.107872	Sterimol/B1: 2.33632	Sterimol/B2: 3.42973	Sterimol/B3: 4.26051
Sterimol/B4: 5.4204	Sterimol/L: 15.2396

Surface and Volume Properties
Accessible surface: 453.643	Positive charged surface: 277.235	Negative charged surface: 176.407	Volume: 225
Hydrophobic surface: 306.053	Hydrophilic surface: 147.59

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.