MMsINC Database Search


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MMsINC code: MMs02872344

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

Oc1ccccc1C(=O)NNC(CCC)=C

InChI:

InChI=1/C12H16N2O2/c1-3-6-9(2)13-14-12(16)10-7-4-5-8-11(10)15/h4-5,7-8,13,15H,2-3,6H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5151 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.15248	SlogP: 1.9404	Reactive groups: 1

Topological Properties
Globularity: 0.0248844	Sterimol/B1: 2.4346	Sterimol/B2: 3.32146	Sterimol/B3: 3.61774
Sterimol/B4: 4.87131	Sterimol/L: 15.4017

Surface and Volume Properties
Accessible surface: 466.024	Positive charged surface: 277.94	Negative charged surface: 188.083	Volume: 221.875
Hydrophobic surface: 314.842	Hydrophilic surface: 151.182

Pharmacophoric Properties
Hydrogen bond donors: 3	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.