MMsINC Database Search


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MMsINC code: MMs00881872

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

o1nc(cc1C1CC1)C(=O)NC(CC)C

InChI:

InChI=1/C11H16N2O2/c1-3-7(2)12-11(14)9-6-10(15-13-9)8-4-5-8/h6-8H,3-5H2,1-2H3,(H,12,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3385 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.80136	SlogP: 2.0803	Reactive groups: 0

Topological Properties
Globularity: 0.0561807	Sterimol/B1: 2.27844	Sterimol/B2: 2.78196	Sterimol/B3: 3.64006
Sterimol/B4: 6.02866	Sterimol/L: 14.2603

Surface and Volume Properties
Accessible surface: 454.684	Positive charged surface: 288.783	Negative charged surface: 165.901	Volume: 213
Hydrophobic surface: 301.834	Hydrophilic surface: 152.85

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.