MMsINC Database Search


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MMsINC code: MMs03136733

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

Oc1c(cccc1C)C(=O)NN=C1CCCCCC1

InChI:

InChI=1/C15H20N2O2/c1-11-7-6-10-13(14(11)18)15(19)17-16-12-8-4-2-3-5-9-12/h6-7,10,18H,2-5,8-9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8561 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.21423	SlogP: 3.14062	Reactive groups: 0

Topological Properties
Globularity: 0.0304822	Sterimol/B1: 2.77756	Sterimol/B2: 3.49539	Sterimol/B3: 3.69531
Sterimol/B4: 5.05719	Sterimol/L: 15.9251

Surface and Volume Properties
Accessible surface: 501.06	Positive charged surface: 331.057	Negative charged surface: 170.002	Volume: 263.25
Hydrophobic surface: 414.794	Hydrophilic surface: 86.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.