MMsINC Database Search


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MMsINC code: MMs00464051

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C1N(C2CCCCC2)C(=O)N2C1Cc1c(C2)cccc1

InChI:

InChI=1/C17H20N2O2/c20-16-15-10-12-6-4-5-7-13(12)11-18(15)17(21)19(16)14-8-2-1-3-9-14/h4-7,14-15H,1-3,8-11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8678 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.35141	SlogP: 2.97457	Reactive groups: 0

Topological Properties
Globularity: 0.0849844	Sterimol/B1: 3.34811	Sterimol/B2: 3.74284	Sterimol/B3: 4.44404
Sterimol/B4: 4.58087	Sterimol/L: 15.5517

Surface and Volume Properties
Accessible surface: 509.177	Positive charged surface: 339.995	Negative charged surface: 169.181	Volume: 277.75
Hydrophobic surface: 441.235	Hydrophilic surface: 67.942

Pharmacophoric Properties
Hydrogen bond donors: 0	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.