MMsINC Database Search


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MMsINC code: MMs02234828

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

N(=C(/NC(C)C)\C(C)=C)/c1ccccc1

InChI:

InChI=1/C13H18N2/c1-10(2)13(14-11(3)4)15-12-8-6-5-7-9-12/h5-9,11H,1H2,2-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5386 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -2.84934	SlogP: 3.2907	Reactive groups: 0

Topological Properties
Globularity: 0.16796	Sterimol/B1: 3.09276	Sterimol/B2: 3.40704	Sterimol/B3: 4.14867
Sterimol/B4: 5.66969	Sterimol/L: 12.8987

Surface and Volume Properties
Accessible surface: 453.986	Positive charged surface: 300.389	Negative charged surface: 153.597	Volume: 230
Hydrophobic surface: 375.152	Hydrophilic surface: 78.834

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