MMsINC Database Search


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MMsINC code: MMs03189549

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C/1c2c(nccc2)C(=O)C\C\1=N/C1CCCCCCC1

InChI:

InChI=1/C17H20N2O2/c20-15-11-14(17(21)13-9-6-10-18-16(13)15)19-12-7-4-2-1-3-5-8-12/h6,9-10,12H,1-5,7-8,11H2/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.293 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.84794	SlogP: 3.4046	Reactive groups: 0

Topological Properties
Globularity: 0.0995817	Sterimol/B1: 3.81289	Sterimol/B2: 4.03067	Sterimol/B3: 4.23505
Sterimol/B4: 4.48529	Sterimol/L: 14.5302

Surface and Volume Properties
Accessible surface: 498.205	Positive charged surface: 325.677	Negative charged surface: 172.528	Volume: 275.625
Hydrophobic surface: 389.497	Hydrophilic surface: 108.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.