MMsINC Database Search


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MMsINC code: MMs02675550

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CCC

InChI:

InChI=1/C12H16N2O2/c1-3-4-12(16)14-11-7-5-10(6-8-11)13-9(2)15/h5-8H,3-4H2,1-2H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1712 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.52077	SlogP: 2.3836	Reactive groups: 0

Topological Properties
Globularity: 0.0302244	Sterimol/B1: 2.68037	Sterimol/B2: 3.29787	Sterimol/B3: 3.40361
Sterimol/B4: 4.27347	Sterimol/L: 16.5881

Surface and Volume Properties
Accessible surface: 472.922	Positive charged surface: 313.03	Negative charged surface: 159.891	Volume: 221.625
Hydrophobic surface: 354.384	Hydrophilic surface: 118.538

Pharmacophoric Properties
Hydrogen bond donors: 2	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.