MMsINC Database Search


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MMsINC code: MMs00881871

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

o1nc(cc1C1CC1)C(=O)NCCCC

InChI:

InChI=1/C11H16N2O2/c1-2-3-6-12-11(14)9-7-10(15-13-9)8-4-5-8/h7-8H,2-6H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4591 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.98937	SlogP: 2.0819	Reactive groups: 0

Topological Properties
Globularity: 0.0237408	Sterimol/B1: 2.53936	Sterimol/B2: 2.61451	Sterimol/B3: 3.11112
Sterimol/B4: 4.78768	Sterimol/L: 16.6708

Surface and Volume Properties
Accessible surface: 466.541	Positive charged surface: 311.05	Negative charged surface: 155.491	Volume: 211.875
Hydrophobic surface: 316.849	Hydrophilic surface: 149.692

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.