MMsINC Database Search


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MMsINC code: MMs00563262

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(C(=O)NCCC)c1c2c(n(C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C20H20N2O2/c1-3-13-21-20(24)19(23)17-15-11-7-8-12-16(15)22(2)18(17)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0951 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.97043	SlogP: 3.9134	Reactive groups: 0

Topological Properties
Globularity: 0.0851154	Sterimol/B1: 2.34351	Sterimol/B2: 4.76003	Sterimol/B3: 5.51558
Sterimol/B4: 7.875	Sterimol/L: 15.405

Surface and Volume Properties
Accessible surface: 599.616	Positive charged surface: 364.543	Negative charged surface: 230.969	Volume: 323.375
Hydrophobic surface: 512.621	Hydrophilic surface: 86.995

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.