MMsINC Database Search


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MMsINC code: MMs02852023

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O(CCNCC(=O)Nc1c(cccc1C)C)C

InChI:

InChI=1/C13H20N2O2/c1-10-5-4-6-11(2)13(10)15-12(16)9-14-7-8-17-3/h4-6,14H,7-9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4939 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.81749	SlogP: 1.47794	Reactive groups: 0

Topological Properties
Globularity: 0.0917799	Sterimol/B1: 2.28644	Sterimol/B2: 2.6973	Sterimol/B3: 5.18625
Sterimol/B4: 6.63951	Sterimol/L: 15.4644

Surface and Volume Properties
Accessible surface: 503.23	Positive charged surface: 381.498	Negative charged surface: 121.732	Volume: 246.625
Hydrophobic surface: 449.633	Hydrophilic surface: 53.597

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