MMsINC Database Search


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MMsINC code: MMs02752761

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H20N2O2/c23-20(21-14-7-2-1-3-8-14)16-13-18(19-11-6-12-24-19)22-17-10-5-4-9-15(16)17/h4-6,9-14H,1-3,7-8H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.617 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.55332	SlogP: 4.5573	Reactive groups: 0

Topological Properties
Globularity: 0.0375141	Sterimol/B1: 2.50493	Sterimol/B2: 3.13654	Sterimol/B3: 3.53342
Sterimol/B4: 10.9791	Sterimol/L: 15.3395

Surface and Volume Properties
Accessible surface: 587.696	Positive charged surface: 357.896	Negative charged surface: 224.264	Volume: 314.625
Hydrophobic surface: 533.199	Hydrophilic surface: 54.497

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.