MMsINC Database Search


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MMsINC code: MMs00700911

Type: Neutral
Formula: C₁₂H₂₂N₂O₂

SMILES:

O=C(NC1CCCCC1)C(=O)NC(CC)C

InChI:

InChI=1/C12H22N2O2/c1-3-9(2)13-11(15)12(16)14-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5367 kcal/mol

Physical Properties
Molecular Weight: 226.32 g/mol	logS: -2.26301	SlogP: 1.35	Reactive groups: 0

Topological Properties
Globularity: 0.0670923	Sterimol/B1: 1.969	Sterimol/B2: 2.99343	Sterimol/B3: 3.94935
Sterimol/B4: 5.63272	Sterimol/L: 15.0678

Surface and Volume Properties
Accessible surface: 483.469	Positive charged surface: 356.696	Negative charged surface: 126.773	Volume: 240
Hydrophobic surface: 359.784	Hydrophilic surface: 123.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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.