MMsINC Database Search


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MMsINC code: MMs00802350

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1CCN(CC1)C1CC(=O)N(C1=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H20N2O3/c1-11-7-12(2)9-13(8-11)18-15(19)10-14(16(18)20)17-3-5-21-6-4-17/h7-9,14H,3-6,10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.056 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.03626	SlogP: 1.26754	Reactive groups: 0

Topological Properties
Globularity: 0.137066	Sterimol/B1: 2.08334	Sterimol/B2: 3.64335	Sterimol/B3: 4.96636
Sterimol/B4: 7.21449	Sterimol/L: 13.8115

Surface and Volume Properties
Accessible surface: 515.986	Positive charged surface: 358.876	Negative charged surface: 157.11	Volume: 278.5
Hydrophobic surface: 438.843	Hydrophilic surface: 77.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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.