MMsINC Database Search


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MMsINC code: MMs00881931

Type: Neutral
Formula: C₁₂H₂₀N₂O₂

SMILES:

o1nc(cc1CC(C)C)C(=O)NCCCC

InChI:

InChI=1/C12H20N2O2/c1-4-5-6-13-12(15)11-8-10(16-14-11)7-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0449 kcal/mol

Physical Properties
Molecular Weight: 224.304 g/mol	logS: -2.92008	SlogP: 2.40297	Reactive groups: 0

Topological Properties
Globularity: 0.0326305	Sterimol/B1: 2.69291	Sterimol/B2: 2.96227	Sterimol/B3: 3.57998
Sterimol/B4: 3.9322	Sterimol/L: 17.5232

Surface and Volume Properties
Accessible surface: 495.125	Positive charged surface: 345.722	Negative charged surface: 149.402	Volume: 235.25
Hydrophobic surface: 349.988	Hydrophilic surface: 145.137

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.