MMsINC Database Search


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MMsINC code: MMs00881912

Type: Neutral
Formula: C₁₁H₁₈N₂O₂

SMILES:

o1nc(cc1CCC)C(=O)NCC(C)C

InChI:

InChI=1/C11H18N2O2/c1-4-5-9-6-10(13-15-9)11(14)12-7-8(2)3/h6,8H,4-5,7H2,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8987 kcal/mol

Physical Properties
Molecular Weight: 210.277 g/mol	logS: -2.09141	SlogP: 2.01287	Reactive groups: 0

Topological Properties
Globularity: 0.0342244	Sterimol/B1: 2.48526	Sterimol/B2: 3.37863	Sterimol/B3: 3.57856
Sterimol/B4: 4.01279	Sterimol/L: 16.2329

Surface and Volume Properties
Accessible surface: 467.582	Positive charged surface: 315.837	Negative charged surface: 151.745	Volume: 218.625
Hydrophobic surface: 329.309	Hydrophilic surface: 138.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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.