MMsINC Database Search


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MMsINC code: MMs01067997

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(C)c1[nH]c(C)c(C(=O)NC2CCCCC2)c1C

InChI:

InChI=1/C15H22N2O2/c1-9-13(10(2)16-14(9)11(3)18)15(19)17-12-7-5-4-6-8-12/h12,16H,4-8H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9599 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.38442	SlogP: 2.89664	Reactive groups: 0

Topological Properties
Globularity: 0.053101	Sterimol/B1: 2.01074	Sterimol/B2: 2.9871	Sterimol/B3: 4.02888
Sterimol/B4: 7.09719	Sterimol/L: 15.8869

Surface and Volume Properties
Accessible surface: 515.042	Positive charged surface: 351.373	Negative charged surface: 163.669	Volume: 267.875
Hydrophobic surface: 420.893	Hydrophilic surface: 94.149

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