MMsINC Database Search


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MMsINC code: MMs00483473

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)CCCN

InChI:

InChI=1/C12H16N2O3/c13-8-4-7-10(12(16)17)14-11(15)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7487 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.62175	SlogP: 0.6085	Reactive groups: 0

Topological Properties
Globularity: 0.0967563	Sterimol/B1: 3.09531	Sterimol/B2: 3.60248	Sterimol/B3: 3.71819
Sterimol/B4: 6.97936	Sterimol/L: 13.2158

Surface and Volume Properties
Accessible surface: 479.075	Positive charged surface: 301.627	Negative charged surface: 177.448	Volume: 229.25
Hydrophobic surface: 294.499	Hydrophilic surface: 184.576

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.