MMsINC Database Search


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MMsINC code: MMs01352899

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

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

InChI:

InChI=1/C13H16N2O/c1-3-10(2)11-4-6-12(7-5-11)15-13(16)8-9-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5364 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -3.86584	SlogP: 3.05228	Reactive groups: 0

Topological Properties
Globularity: 0.0661569	Sterimol/B1: 2.48132	Sterimol/B2: 3.22038	Sterimol/B3: 4.55393
Sterimol/B4: 4.65532	Sterimol/L: 15.2875

Surface and Volume Properties
Accessible surface: 459.246	Positive charged surface: 294.16	Negative charged surface: 165.086	Volume: 228.25
Hydrophobic surface: 294.587	Hydrophilic surface: 164.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.