MMsINC Database Search


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MMsINC code: MMs02108411

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O1CCCC1CNC(=O)c1[nH]cc(c1)C(=O)C(CC)CC

InChI:

InChI=1/C16H24N2O3/c1-3-11(4-2)15(19)12-8-14(17-9-12)16(20)18-10-13-6-5-7-21-13/h8-9,11,13,17H,3-7,10H2,1-2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5957 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.56842	SlogP: 2.5424	Reactive groups: 0

Topological Properties
Globularity: 0.0353763	Sterimol/B1: 2.39562	Sterimol/B2: 3.13677	Sterimol/B3: 3.76459
Sterimol/B4: 6.30616	Sterimol/L: 17.7571

Surface and Volume Properties
Accessible surface: 581.519	Positive charged surface: 402.214	Negative charged surface: 179.306	Volume: 296.625
Hydrophobic surface: 414.007	Hydrophilic surface: 167.512

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.