MMsINC Database Search


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MMsINC code: MMs00261552

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(CCC)c1ccc(cc1)\C=N\NC(=O)C

InChI:

InChI=1/C12H16N2O2/c1-3-8-16-12-6-4-11(5-7-12)9-13-14-10(2)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0023 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.35697	SlogP: 1.9454	Reactive groups: 0

Topological Properties
Globularity: 0.0102803	Sterimol/B1: 2.37497	Sterimol/B2: 2.37566	Sterimol/B3: 2.50654
Sterimol/B4: 6.16	Sterimol/L: 17.2289

Surface and Volume Properties
Accessible surface: 492.269	Positive charged surface: 328.091	Negative charged surface: 164.178	Volume: 225.875
Hydrophobic surface: 370.773	Hydrophilic surface: 121.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.