MMsINC Database Search


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MMsINC code: MMs00562004

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O=C1N(C(=O)CC1NCCCO)c1ccccc1

InChI:

InChI=1/C13H16N2O3/c16-8-4-7-14-11-9-12(17)15(13(11)18)10-5-2-1-3-6-10/h1-3,5-6,11,14,16H,4,7-9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6625 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.66522	SlogP: 0.2905	Reactive groups: 0

Topological Properties
Globularity: 0.0851974	Sterimol/B1: 2.14191	Sterimol/B2: 3.59341	Sterimol/B3: 3.82682
Sterimol/B4: 6.14923	Sterimol/L: 15.5632

Surface and Volume Properties
Accessible surface: 490.042	Positive charged surface: 317.343	Negative charged surface: 172.698	Volume: 239.625
Hydrophobic surface: 351.857	Hydrophilic surface: 138.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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.