MMsINC Database Search


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MMsINC code: MMs00881894

Type: Neutral
Formula: C₁₁H₁₈N₂O₂

SMILES:

o1nc(cc1C(C)C)C(=O)NC(CC)C

InChI:

InChI=1/C11H18N2O2/c1-5-8(4)12-11(14)9-6-10(7(2)3)15-13-9/h6-8H,5H2,1-4H3,(H,12,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7138 kcal/mol

Physical Properties
Molecular Weight: 210.277 g/mol	logS: -1.9034	SlogP: 2.3263	Reactive groups: 0

Topological Properties
Globularity: 0.0567999	Sterimol/B1: 2.17638	Sterimol/B2: 3.29042	Sterimol/B3: 3.37437
Sterimol/B4: 6.00856	Sterimol/L: 14.1729

Surface and Volume Properties
Accessible surface: 464.372	Positive charged surface: 305	Negative charged surface: 159.373	Volume: 219.5
Hydrophobic surface: 311.661	Hydrophilic surface: 152.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.