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MMsINC code: MMs03117334

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC(=O)NN=C1CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H22N2O2/c23-20(22-21-18-9-5-2-6-10-18)15-24-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1,3-4,7-8,11-14H,2,5-6,9-10,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.558 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.40369	SlogP: 4.1687	Reactive groups: 0

Topological Properties
Globularity: 0.0114714	Sterimol/B1: 3.04225	Sterimol/B2: 3.19541	Sterimol/B3: 3.44575
Sterimol/B4: 5.70612	Sterimol/L: 20.9148

Surface and Volume Properties
Accessible surface: 626.635	Positive charged surface: 369.811	Negative charged surface: 245.753	Volume: 326.5
Hydrophobic surface: 552.161	Hydrophilic surface: 74.474

Pharmacophoric Properties
Hydrogen bond donors: 1	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.